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/ID_240-39791445/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_240-39791445/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/ID_240-39791445/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_240-39791445/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/ID_240-39791445/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_240-39791445/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/ID_240-39791445/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_240-39791445/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/ID_240-39791445/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_240-39791445/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/ID_240-39791445/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_240-39791445/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/ID_240-39791445/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_240-39791445/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/ID_240-39791445/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_240-39791445/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/ID_240-39791445/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_240-39791445/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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/ID_240-39791445/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_240-39791445/inputs/seq.fa: 2 curr_seq: _CACUCUUCUUUUUUCUUCUAG_ curr_seq: _CUAGAAGAAAAAAGAAGAGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUCUUCUUUUUUCUUCUAG chainId: B, chainSeq: CUAGAAGAAAAAAGAAGAGUG 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: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 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: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 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: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 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: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 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: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 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: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 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: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 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: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 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: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 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: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 654.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899512 (E_RNA) where: Base-Base interactions energy: -0.596 where: short stacking energy: -0.596 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: 754.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -366.721378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.721378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.248954 (E_RNA) where: Base-Base interactions energy: -259.566 where: short stacking energy: -99.051 Base-Backbone interact. energy: -0.160 local terms energy: -121.510769 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 13.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -370.383626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.383626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.355049 (E_RNA) where: Base-Base interactions energy: -258.953 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.167 local terms energy: -120.177476 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -309.936600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.936600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.891610 (E_RNA) where: Base-Base interactions energy: -220.588 where: short stacking energy: -58.988 Base-Backbone interact. energy: -0.185 local terms energy: -105.118410 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 15.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.857750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.857750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.376268 (E_RNA) where: Base-Base interactions energy: -225.038 where: short stacking energy: -71.199 Base-Backbone interact. energy: -0.156 local terms energy: -99.238228 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 9.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -293.379441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.379441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.297359 (E_RNA) where: Base-Base interactions energy: -198.317 where: short stacking energy: -68.239 Base-Backbone interact. energy: -0.845 local terms energy: -106.135584 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 11.918 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -335.412691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.412691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.305853 (E_RNA) where: Base-Base interactions energy: -249.722 where: short stacking energy: -79.340 Base-Backbone interact. energy: -0.277 local terms energy: -98.247176 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -316.713331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.713331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.566998 (E_RNA) where: Base-Base interactions energy: -218.136 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.277 local terms energy: -113.091923 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 13.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -371.516828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.516828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.364602 (E_RNA) where: Base-Base interactions energy: -265.309 where: short stacking energy: -83.196 Base-Backbone interact. energy: -0.042 local terms energy: -113.308116 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -336.093796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.093796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.512718 (E_RNA) where: Base-Base interactions energy: -243.545 where: short stacking energy: -73.285 Base-Backbone interact. energy: 1.096 local terms energy: -98.064542 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -255.076770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.076770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.094373 (E_RNA) where: Base-Base interactions energy: -170.293 where: short stacking energy: -54.695 Base-Backbone interact. energy: 2.033 local terms energy: -107.834205 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 21.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -403.993229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.993229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.639338 (E_RNA) where: Base-Base interactions energy: -279.318 where: short stacking energy: -103.593 Base-Backbone interact. energy: -0.575 local terms energy: -137.643018 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 12.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -385.616587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.616587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.509475 (E_RNA) where: Base-Base interactions energy: -262.940 where: short stacking energy: -72.733 Base-Backbone interact. energy: -0.742 local terms energy: -128.189170 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -360.213357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.213357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.592288 (E_RNA) where: Base-Base interactions energy: -256.780 where: short stacking energy: -85.095 Base-Backbone interact. energy: -0.257 local terms energy: -113.492217 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -337.335762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.335762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.244822 (E_RNA) where: Base-Base interactions energy: -241.203 where: short stacking energy: -71.031 Base-Backbone interact. energy: -0.138 local terms energy: -105.903283 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -394.684652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.684652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.361875 (E_RNA) where: Base-Base interactions energy: -282.366 where: short stacking energy: -83.991 Base-Backbone interact. energy: -0.071 local terms energy: -114.925658 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -1.519 tors. eta vs tors. theta energy: -27.542 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -369.683233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.683233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.968543 (E_RNA) where: Base-Base interactions energy: -266.219 where: short stacking energy: -74.982 Base-Backbone interact. energy: -0.174 local terms energy: -109.575118 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -343.315243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.315243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.699588 (E_RNA) where: Base-Base interactions energy: -256.565 where: short stacking energy: -86.688 Base-Backbone interact. energy: -0.148 local terms energy: -96.987002 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -438.711573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.711573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.295530 (E_RNA) where: Base-Base interactions energy: -321.188 where: short stacking energy: -115.631 Base-Backbone interact. energy: -0.061 local terms energy: -123.192075 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -362.716378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.716378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.429059 (E_RNA) where: Base-Base interactions energy: -265.955 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.286 local terms energy: -112.187465 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 15.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -267.696461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.696461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.570159 (E_RNA) where: Base-Base interactions energy: -199.931 where: short stacking energy: -75.094 Base-Backbone interact. energy: -0.130 local terms energy: -87.509548 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 19.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -418.122470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.122470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.012551 (E_RNA) where: Base-Base interactions energy: -304.372 where: short stacking energy: -98.099 Base-Backbone interact. energy: -0.250 local terms energy: -122.390395 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -407.748299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.748299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.241399 (E_RNA) where: Base-Base interactions energy: -286.198 where: short stacking energy: -97.553 Base-Backbone interact. energy: -0.263 local terms energy: -125.780451 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -24.319 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -375.412413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.412413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.376727 (E_RNA) where: Base-Base interactions energy: -258.561 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.485 local terms energy: -121.330136 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -356.732365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.732365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.665334 (E_RNA) where: Base-Base interactions energy: -260.772 where: short stacking energy: -83.040 Base-Backbone interact. energy: -0.116 local terms energy: -106.777326 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -403.522363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.522363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.266381 (E_RNA) where: Base-Base interactions energy: -289.437 where: short stacking energy: -91.666 Base-Backbone interact. energy: -0.174 local terms energy: -117.654950 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 3.744 (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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -380.110883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.110883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.293647 (E_RNA) where: Base-Base interactions energy: -275.956 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.180 local terms energy: -113.156878 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -435.857933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.857933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.681954 (E_RNA) where: Base-Base interactions energy: -331.984 where: short stacking energy: -110.552 Base-Backbone interact. energy: -0.122 local terms energy: -110.576684 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -321.076797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.076797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.243045 (E_RNA) where: Base-Base interactions energy: -231.027 where: short stacking energy: -70.332 Base-Backbone interact. energy: -0.712 local terms energy: -100.504035 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 11.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -385.745872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.745872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.590484 (E_RNA) where: Base-Base interactions energy: -278.591 where: short stacking energy: -107.635 Base-Backbone interact. energy: 0.093 local terms energy: -123.092399 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 15.845 (S_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: -386.381260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.381260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.256524 (E_RNA) where: Base-Base interactions energy: -283.774 where: short stacking energy: -91.783 Base-Backbone interact. energy: -0.949 local terms energy: -105.532934 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -460.753771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.753771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.998234 (E_RNA) where: Base-Base interactions energy: -338.148 where: short stacking energy: -106.283 Base-Backbone interact. energy: -1.288 local terms energy: -124.562983 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 3.244 (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: 5 Temperature: 0.950000 Total energy: -411.646556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.646556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.995864 (E_RNA) where: Base-Base interactions energy: -288.041 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.187 local terms energy: -126.932797 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -357.576681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.576681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.508660 (E_RNA) where: Base-Base interactions energy: -243.736 where: short stacking energy: -65.833 Base-Backbone interact. energy: -0.286 local terms energy: -118.486225 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -403.402799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.402799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.731566 (E_RNA) where: Base-Base interactions energy: -289.000 where: short stacking energy: -83.598 Base-Backbone interact. energy: -0.337 local terms energy: -118.552061 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -341.701449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.701449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.244951 (E_RNA) where: Base-Base interactions energy: -242.001 where: short stacking energy: -80.888 Base-Backbone interact. energy: -1.585 local terms energy: -114.659507 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 16.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -460.635523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.635523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.313312 (E_RNA) where: Base-Base interactions energy: -347.647 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.452 local terms energy: -113.213972 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -388.111206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.111206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.538795 (E_RNA) where: Base-Base interactions energy: -283.085 where: short stacking energy: -92.411 Base-Backbone interact. energy: 0.448 local terms energy: -115.902129 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -437.104303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.104303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.557283 (E_RNA) where: Base-Base interactions energy: -316.778 where: short stacking energy: -115.249 Base-Backbone interact. energy: 0.530 local terms energy: -124.309709 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -337.631288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.631288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.961124 (E_RNA) where: Base-Base interactions energy: -260.061 where: short stacking energy: -83.653 Base-Backbone interact. energy: -0.465 local terms energy: -84.434751 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -388.374960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.516604 (E_RNA) where: Base-Base interactions energy: -280.516 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.214 local terms energy: -116.786786 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -461.200885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.200885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.706510 (E_RNA) where: Base-Base interactions energy: -337.256 where: short stacking energy: -111.968 Base-Backbone interact. energy: -0.341 local terms energy: -127.108919 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -426.441677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.441677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.740019 (E_RNA) where: Base-Base interactions energy: -320.660 where: short stacking energy: -103.434 Base-Backbone interact. energy: -0.827 local terms energy: -110.252686 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -436.080894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.080894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.168133 (E_RNA) where: Base-Base interactions energy: -317.825 where: short stacking energy: -103.860 Base-Backbone interact. energy: 0.327 local terms energy: -122.669717 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -370.119218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.119218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.083545 (E_RNA) where: Base-Base interactions energy: -260.543 where: short stacking energy: -88.383 Base-Backbone interact. energy: -1.032 local terms energy: -119.507884 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 10.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -467.423092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.423092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.554166 (E_RNA) where: Base-Base interactions energy: -343.140 where: short stacking energy: -122.973 Base-Backbone interact. energy: -0.004 local terms energy: -129.409661 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -37.256 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -330.000585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.000585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.608015 (E_RNA) where: Base-Base interactions energy: -240.988 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.336 local terms energy: -101.517219 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -456.239878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.239878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.864165 (E_RNA) where: Base-Base interactions energy: -323.758 where: short stacking energy: -119.664 Base-Backbone interact. energy: -0.374 local terms energy: -136.732022 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 4.624 (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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -423.256974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.256974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.966567 (E_RNA) where: Base-Base interactions energy: -313.128 where: short stacking energy: -106.636 Base-Backbone interact. energy: -0.345 local terms energy: -114.493829 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -29.624 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -403.697484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.697484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.616812 (E_RNA) where: Base-Base interactions energy: -289.099 where: short stacking energy: -100.115 Base-Backbone interact. energy: -0.265 local terms energy: -122.252967 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -30.854 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -341.818325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.818325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.479116 (E_RNA) where: Base-Base interactions energy: -249.849 where: short stacking energy: -91.636 Base-Backbone interact. energy: -1.543 local terms energy: -99.087124 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 8.661 (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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -472.372560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.372560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.007603 (E_RNA) where: Base-Base interactions energy: -341.843 where: short stacking energy: -122.877 Base-Backbone interact. energy: 1.297 local terms energy: -136.053056 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -437.069353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.069353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.509799 (E_RNA) where: Base-Base interactions energy: -321.933 where: short stacking energy: -98.469 Base-Backbone interact. energy: 1.945 local terms energy: -118.521323 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -27.894 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -424.818155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.818155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.883280 (E_RNA) where: Base-Base interactions energy: -309.708 where: short stacking energy: -102.205 Base-Backbone interact. energy: -0.839 local terms energy: -121.986396 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -478.417797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.417797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.665293 (E_RNA) where: Base-Base interactions energy: -350.570 where: short stacking energy: -122.174 Base-Backbone interact. energy: 3.232 local terms energy: -133.327728 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -384.939082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.939082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.551666 (E_RNA) where: Base-Base interactions energy: -269.093 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.082 local terms energy: -127.376731 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -34.612 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: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -441.361945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.361945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.346283 (E_RNA) where: Base-Base interactions energy: -321.386 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.133 local terms energy: -122.827636 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -328.723581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.723581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.029552 (E_RNA) where: Base-Base interactions energy: -240.754 where: short stacking energy: -82.326 Base-Backbone interact. energy: 2.031 local terms energy: -108.688018 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 18.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -419.440725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.440725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.204704 (E_RNA) where: Base-Base interactions energy: -310.513 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.430 local terms energy: -113.261255 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -377.560638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.560638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.256039 (E_RNA) where: Base-Base interactions energy: -271.919 where: short stacking energy: -87.904 Base-Backbone interact. energy: -0.377 local terms energy: -111.960562 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 6.695 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -385.463379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.463379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.322364 (E_RNA) where: Base-Base interactions energy: -283.099 where: short stacking energy: -98.102 Base-Backbone interact. energy: -0.714 local terms energy: -119.680751 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 17.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -465.032752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.032752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.260134 (E_RNA) where: Base-Base interactions energy: -325.485 where: short stacking energy: -118.382 Base-Backbone interact. energy: 0.398 local terms energy: -142.173584 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -437.581592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.581592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.954961 (E_RNA) where: Base-Base interactions energy: -326.978 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.076 local terms energy: -116.900414 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -486.461934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.461934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.641048 (E_RNA) where: Base-Base interactions energy: -348.173 where: short stacking energy: -124.131 Base-Backbone interact. energy: -0.918 local terms energy: -140.550203 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 3.179 (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: 8 Temperature: 1.050000 Total energy: -449.316603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.316603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.461009 (E_RNA) where: Base-Base interactions energy: -329.729 where: short stacking energy: -103.689 Base-Backbone interact. energy: -1.013 local terms energy: -120.719129 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -466.276632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.276632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345485 (E_RNA) where: Base-Base interactions energy: -334.405 where: short stacking energy: -131.646 Base-Backbone interact. energy: 2.579 local terms energy: -145.519788 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 11.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -369.386488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.386488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.088729 (E_RNA) where: Base-Base interactions energy: -262.387 where: short stacking energy: -78.512 Base-Backbone interact. energy: -0.743 local terms energy: -110.959232 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -428.758605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.758605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.443944 (E_RNA) where: Base-Base interactions energy: -318.299 where: short stacking energy: -110.554 Base-Backbone interact. energy: -0.233 local terms energy: -115.911746 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -337.475269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.475269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.613983 (E_RNA) where: Base-Base interactions energy: -246.391 where: short stacking energy: -86.804 Base-Backbone interact. energy: -0.346 local terms energy: -104.943478 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 14.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -401.376124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.376124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.344692 (E_RNA) where: Base-Base interactions energy: -294.830 where: short stacking energy: -105.074 Base-Backbone interact. energy: -0.632 local terms energy: -114.882377 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -380.123432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.123432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.375420 (E_RNA) where: Base-Base interactions energy: -279.524 where: short stacking energy: -100.787 Base-Backbone interact. energy: -0.098 local terms energy: -113.754034 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 13.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -476.375250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.375250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.102735 (E_RNA) where: Base-Base interactions energy: -344.322 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.341 local terms energy: -136.508615 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -500.709459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.709459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.489189 (E_RNA) where: Base-Base interactions energy: -361.717 where: short stacking energy: -129.605 Base-Backbone interact. energy: 6.046 local terms energy: -146.817779 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -437.207395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.207395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.707687 (E_RNA) where: Base-Base interactions energy: -324.243 where: short stacking energy: -110.089 Base-Backbone interact. energy: -0.328 local terms energy: -118.136534 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 5.500 (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: 9 Temperature: 1.050000 Total energy: -453.359575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.359575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.440098 (E_RNA) where: Base-Base interactions energy: -319.806 where: short stacking energy: -107.375 Base-Backbone interact. energy: 0.036 local terms energy: -137.669826 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -465.157440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.157440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.736444 (E_RNA) where: Base-Base interactions energy: -330.249 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.033 local terms energy: -140.455034 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -455.508915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.508915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.758499 (E_RNA) where: Base-Base interactions energy: -334.286 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.096 local terms energy: -122.841187 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -406.086884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.086884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.400088 (E_RNA) where: Base-Base interactions energy: -287.053 where: short stacking energy: -121.336 Base-Backbone interact. energy: -0.044 local terms energy: -127.302819 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 8.313 (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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -421.261227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.261227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.245452 (E_RNA) where: Base-Base interactions energy: -313.741 where: short stacking energy: -119.138 Base-Backbone interact. energy: 1.380 local terms energy: -116.883960 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 7.984 (S_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: 9 Temperature: 1.300000 Total energy: -395.275328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.275328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.130399 (E_RNA) where: Base-Base interactions energy: -286.327 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.301 local terms energy: -120.675426 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 11.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -369.067648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.067648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.861337 (E_RNA) where: Base-Base interactions energy: -269.339 where: short stacking energy: -87.207 Base-Backbone interact. energy: -0.361 local terms energy: -107.161749 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -523.073327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.073327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.573277 (E_RNA) where: Base-Base interactions energy: -382.997 where: short stacking energy: -135.650 Base-Backbone interact. energy: 0.060 local terms energy: -141.636240 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -458.579037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.579037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.759228 (E_RNA) where: Base-Base interactions energy: -330.369 where: short stacking energy: -119.490 Base-Backbone interact. energy: 0.648 local terms energy: -132.038176 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -31.221 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: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -478.415971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.415971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.796977 (E_RNA) where: Base-Base interactions energy: -351.870 where: short stacking energy: -129.772 Base-Backbone interact. energy: -0.251 local terms energy: -130.676240 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -421.135112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.135112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.862008 (E_RNA) where: Base-Base interactions energy: -296.163 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.094 local terms energy: -133.604847 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 8.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -493.232021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.232021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.110243 (E_RNA) where: Base-Base interactions energy: -355.895 where: short stacking energy: -124.970 Base-Backbone interact. energy: -0.089 local terms energy: -140.126498 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -442.066471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.066471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.859098 (E_RNA) where: Base-Base interactions energy: -312.973 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.174 local terms energy: -132.712497 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -430.604831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.604831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.954441 (E_RNA) where: Base-Base interactions energy: -308.350 where: short stacking energy: -117.466 Base-Backbone interact. energy: 0.862 local terms energy: -129.465597 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -372.034645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.034645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.909274 (E_RNA) where: Base-Base interactions energy: -247.071 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.001 local terms energy: -134.837297 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -35.996 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -396.827364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.827364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.977535 (E_RNA) where: Base-Base interactions energy: -291.721 where: short stacking energy: -102.535 Base-Backbone interact. energy: -0.445 local terms energy: -111.811551 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -407.344331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.344331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.131202 (E_RNA) where: Base-Base interactions energy: -296.694 where: short stacking energy: -112.191 Base-Backbone interact. energy: 0.822 local terms energy: -116.258599 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -522.035959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.035959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.660472 (E_RNA) where: Base-Base interactions energy: -382.942 where: short stacking energy: -136.818 Base-Backbone interact. energy: -0.138 local terms energy: -140.580881 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -492.813796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.813796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.788286 (E_RNA) where: Base-Base interactions energy: -368.521 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.373 local terms energy: -128.893587 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -462.108912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.108912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.334516 (E_RNA) where: Base-Base interactions energy: -325.038 where: short stacking energy: -118.405 Base-Backbone interact. energy: -0.090 local terms energy: -139.206568 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 2.226 (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: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -490.440330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.440330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.002182 (E_RNA) where: Base-Base interactions energy: -358.189 where: short stacking energy: -142.885 Base-Backbone interact. energy: 0.273 local terms energy: -140.085657 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 7.562 (S_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: 11 Temperature: 1.100000 Total energy: -413.457049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.457049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.296705 (E_RNA) where: Base-Base interactions energy: -304.026 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.933 local terms energy: -115.337176 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -453.530893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.530893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771010 (E_RNA) where: Base-Base interactions energy: -320.580 where: short stacking energy: -124.861 Base-Backbone interact. energy: -0.866 local terms energy: -136.325298 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 4.240 (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: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -435.668617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.668617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.620054 (E_RNA) where: Base-Base interactions energy: -309.922 where: short stacking energy: -111.092 Base-Backbone interact. energy: -0.214 local terms energy: -129.484535 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -400.241057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.241057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.060785 (E_RNA) where: Base-Base interactions energy: -284.141 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.667 local terms energy: -124.253343 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -30.012 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: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -434.341282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.341282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.811341 (E_RNA) where: Base-Base interactions energy: -320.372 where: short stacking energy: -117.674 Base-Backbone interact. energy: -0.663 local terms energy: -116.777053 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 3.470 (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: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -424.536032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.536032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.453543 (E_RNA) where: Base-Base interactions energy: -310.104 where: short stacking energy: -116.839 Base-Backbone interact. energy: -0.270 local terms energy: -121.350511 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -499.862228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.862228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.951298 (E_RNA) where: Base-Base interactions energy: -361.709 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.341 local terms energy: -141.901008 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 4.089 (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: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -513.394159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.394159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.611362 (E_RNA) where: Base-Base interactions energy: -366.734 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.033 local terms energy: -148.844539 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -479.705098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.705098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.046115 (E_RNA) where: Base-Base interactions energy: -346.585 where: short stacking energy: -130.739 Base-Backbone interact. energy: -0.321 local terms energy: -142.139914 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -41.751 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -471.245636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.245636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.514974 (E_RNA) where: Base-Base interactions energy: -341.659 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.096 local terms energy: -133.759894 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 4.269 (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: 12 Temperature: 1.100000 Total energy: -474.195687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.195687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.930490 (E_RNA) where: Base-Base interactions energy: -343.791 where: short stacking energy: -130.854 Base-Backbone interact. energy: -0.954 local terms energy: -134.185458 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 4.735 (S_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: 12 Temperature: 1.150000 Total energy: -407.841436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.841436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.415841 (E_RNA) where: Base-Base interactions energy: -311.512 where: short stacking energy: -101.603 Base-Backbone interact. energy: 2.042 local terms energy: -100.945674 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -428.407762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.407762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.260267 (E_RNA) where: Base-Base interactions energy: -314.464 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.536 local terms energy: -117.908534 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -418.781599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.781599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.182614 (E_RNA) where: Base-Base interactions energy: -301.783 where: short stacking energy: -102.986 Base-Backbone interact. energy: -1.061 local terms energy: -125.339014 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -479.132612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.132612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.463707 (E_RNA) where: Base-Base interactions energy: -353.513 where: short stacking energy: -124.460 Base-Backbone interact. energy: -0.004 local terms energy: -125.946140 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -38.831 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: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -469.537769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.537769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.775827 (E_RNA) where: Base-Base interactions energy: -340.557 where: short stacking energy: -124.331 Base-Backbone interact. energy: -0.038 local terms energy: -130.180377 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -44.935 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: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -502.274048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.274048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.796108 (E_RNA) where: Base-Base interactions energy: -362.685 where: short stacking energy: -132.108 Base-Backbone interact. energy: -0.469 local terms energy: -145.776031 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -486.512500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.512500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.044280 (E_RNA) where: Base-Base interactions energy: -351.301 where: short stacking energy: -135.000 Base-Backbone interact. energy: -0.368 local terms energy: -142.374950 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -500.976048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.976048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.894013 (E_RNA) where: Base-Base interactions energy: -358.966 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.075 local terms energy: -142.852917 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -487.037645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.037645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.100404 (E_RNA) where: Base-Base interactions energy: -351.995 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.677 local terms energy: -137.428430 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 3.063 (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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -451.276196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.276196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.526089 (E_RNA) where: Base-Base interactions energy: -334.188 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.100 local terms energy: -121.042997 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -432.711533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.711533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.281336 (E_RNA) where: Base-Base interactions energy: -325.451 where: short stacking energy: -104.285 Base-Backbone interact. energy: 1.864 local terms energy: -114.693835 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -408.383829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.383829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.766950 (E_RNA) where: Base-Base interactions energy: -302.412 where: short stacking energy: -90.672 Base-Backbone interact. energy: 0.119 local terms energy: -110.474551 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 4.383 (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: 13 Temperature: 1.250000 Total energy: -488.864572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.864572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.315188 (E_RNA) where: Base-Base interactions energy: -361.299 where: short stacking energy: -130.642 Base-Backbone interact. energy: -0.030 local terms energy: -129.985765 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -370.343247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.343247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.608227 (E_RNA) where: Base-Base interactions energy: -265.379 where: short stacking energy: -82.101 Base-Backbone interact. energy: -0.849 local terms energy: -115.380113 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 11.265 (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: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -495.967398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.967398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.362061 (E_RNA) where: Base-Base interactions energy: -371.085 where: short stacking energy: -138.257 Base-Backbone interact. energy: -0.050 local terms energy: -125.227061 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -42.651 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: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -501.706775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.706775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.088012 (E_RNA) where: Base-Base interactions energy: -366.182 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.082 local terms energy: -138.824354 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -37.602 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -494.944992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.944992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.354589 (E_RNA) where: Base-Base interactions energy: -361.436 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.299 local terms energy: -139.619670 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -502.865610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.865610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.767375 (E_RNA) where: Base-Base interactions energy: -361.634 where: short stacking energy: -131.639 Base-Backbone interact. energy: 1.104 local terms energy: -144.237504 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -36.691 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: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -476.716650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.716650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.244523 (E_RNA) where: Base-Base interactions energy: -337.476 where: short stacking energy: -127.396 Base-Backbone interact. energy: -0.795 local terms energy: -140.973258 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 2.528 (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: 14 Temperature: 1.100000 Total energy: -435.525249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.525249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.756427 (E_RNA) where: Base-Base interactions energy: -319.977 where: short stacking energy: -115.683 Base-Backbone interact. energy: -1.298 local terms energy: -123.480863 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 9.231 (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: 14 Temperature: 1.150000 Total energy: -472.408177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.408177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.462517 (E_RNA) where: Base-Base interactions energy: -339.246 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.392 local terms energy: -139.025056 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -503.270300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.270300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.049341 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.637 local terms energy: -131.965398 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -394.328601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.328601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.294650 (E_RNA) where: Base-Base interactions energy: -290.935 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.228 local terms energy: -109.131038 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -512.953556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.953556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.088248 (E_RNA) where: Base-Base interactions energy: -376.825 where: short stacking energy: -139.853 Base-Backbone interact. energy: -0.041 local terms energy: -137.749462 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -381.531802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.531802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.309435 (E_RNA) where: Base-Base interactions energy: -281.464 where: short stacking energy: -92.615 Base-Backbone interact. energy: -0.117 local terms energy: -108.727640 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -513.545086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.545086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.298537 (E_RNA) where: Base-Base interactions energy: -373.298 where: short stacking energy: -136.872 Base-Backbone interact. energy: -0.184 local terms energy: -143.816714 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 3.753 (S_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: 15 Temperature: 0.950000 Total energy: -513.258475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.258475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.948731 (E_RNA) where: Base-Base interactions energy: -361.708 where: short stacking energy: -129.357 Base-Backbone interact. energy: 0.245 local terms energy: -153.485249 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -38.057 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -497.779093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.779093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.082988 (E_RNA) where: Base-Base interactions energy: -361.260 where: short stacking energy: -132.109 Base-Backbone interact. energy: 0.473 local terms energy: -144.295892 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -487.580178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.580178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.379829 (E_RNA) where: Base-Base interactions energy: -351.403 where: short stacking energy: -131.875 Base-Backbone interact. energy: 1.061 local terms energy: -142.037295 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -449.199640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.199640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.816273 (E_RNA) where: Base-Base interactions energy: -329.342 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.468 local terms energy: -128.006209 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -515.439060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.439060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.032458 (E_RNA) where: Base-Base interactions energy: -365.383 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.003 local terms energy: -150.646263 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -42.777 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: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -458.852580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.852580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.497400 (E_RNA) where: Base-Base interactions energy: -333.567 where: short stacking energy: -128.897 Base-Backbone interact. energy: 0.050 local terms energy: -129.980585 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. 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: -520.690953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.690953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.369668 (E_RNA) where: Base-Base interactions energy: -388.149 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.246 local terms energy: -132.974716 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -391.699762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.699762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.182018 (E_RNA) where: Base-Base interactions energy: -292.299 where: short stacking energy: -105.310 Base-Backbone interact. energy: -0.077 local terms energy: -108.806631 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -356.819671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.819671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.108421 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -86.728 Base-Backbone interact. energy: -0.170 local terms energy: -104.404681 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 10.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -521.118031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.118031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.945108 (E_RNA) where: Base-Base interactions energy: -371.193 where: short stacking energy: -134.634 Base-Backbone interact. energy: -0.478 local terms energy: -151.273621 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -505.171123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.171123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.511159 (E_RNA) where: Base-Base interactions energy: -351.033 where: short stacking energy: -129.859 Base-Backbone interact. energy: -1.434 local terms energy: -159.043932 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -499.272550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.272550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.602976 (E_RNA) where: Base-Base interactions energy: -351.099 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.799 local terms energy: -149.705349 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -485.425182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.425182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.397438 (E_RNA) where: Base-Base interactions energy: -355.132 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.439 local terms energy: -138.825869 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -512.417203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.417203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.073988 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.034 local terms energy: -144.342325 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -440.811112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.811112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.310940 (E_RNA) where: Base-Base interactions energy: -314.688 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.244 local terms energy: -129.378439 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -520.234448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.234448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.921050 (E_RNA) where: Base-Base interactions energy: -383.102 where: short stacking energy: -142.676 Base-Backbone interact. energy: -0.002 local terms energy: -137.817274 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -441.928860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.928860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.590594 (E_RNA) where: Base-Base interactions energy: -321.870 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.292 local terms energy: -126.429192 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 6.662 (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: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -365.590749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.590749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.387040 (E_RNA) where: Base-Base interactions energy: -265.178 where: short stacking energy: -87.918 Base-Backbone interact. energy: -0.149 local terms energy: -109.059692 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -364.605152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.605152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.139585 (E_RNA) where: Base-Base interactions energy: -251.709 where: short stacking energy: -89.858 Base-Backbone interact. energy: 1.931 local terms energy: -124.361079 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 9.534 (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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -527.921267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.921267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.367989 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -139.779 Base-Backbone interact. energy: 1.101 local terms energy: -148.161798 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -38.182 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: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -521.078801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.078801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.488061 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.651 local terms energy: -146.276585 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -43.904 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: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -503.307930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.040583 (E_RNA) where: Base-Base interactions energy: -372.654 where: short stacking energy: -136.382 Base-Backbone interact. energy: -0.197 local terms energy: -134.189399 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -503.920746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.920746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.024306 (E_RNA) where: Base-Base interactions energy: -358.055 where: short stacking energy: -137.732 Base-Backbone interact. energy: 0.813 local terms energy: -148.782285 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -463.497231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.497231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.134302 (E_RNA) where: Base-Base interactions energy: -346.739 where: short stacking energy: -126.161 Base-Backbone interact. energy: -0.468 local terms energy: -121.927132 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -38.422 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: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -528.051003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.051003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.352676 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -145.835 Base-Backbone interact. energy: -0.007 local terms energy: -132.350504 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -46.063 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -422.865205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.865205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.223668 (E_RNA) where: Base-Base interactions energy: -315.041 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.786 local terms energy: -115.396871 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 8.358 (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: 17 Temperature: 1.250000 Total energy: -449.160655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.160655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.333580 (E_RNA) where: Base-Base interactions energy: -317.631 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.064 local terms energy: -133.638654 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -41.281 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: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -363.692317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.692317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.528040 (E_RNA) where: Base-Base interactions energy: -274.251 where: short stacking energy: -87.531 Base-Backbone interact. energy: -0.004 local terms energy: -98.272848 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -362.519513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.519513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.785388 (E_RNA) where: Base-Base interactions energy: -257.893 where: short stacking energy: -87.223 Base-Backbone interact. energy: 0.317 local terms energy: -114.208823 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 9.266 (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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -535.537457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.537457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.990089 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.654 local terms energy: -140.622572 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -44.431 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: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -514.794223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.794223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.706070 (E_RNA) where: Base-Base interactions energy: -366.753 where: short stacking energy: -134.036 Base-Backbone interact. energy: -1.311 local terms energy: -148.642096 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -37.199 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -551.166375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.166375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.694396 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.000 local terms energy: -166.704586 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.170 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -490.148055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.148055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.204376 (E_RNA) where: Base-Base interactions energy: -346.939 where: short stacking energy: -128.825 Base-Backbone interact. energy: -1.197 local terms energy: -147.068835 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -37.262 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -534.501476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.501476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917083 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.001 local terms energy: -147.652468 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.192 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -457.704505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.704505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.555781 (E_RNA) where: Base-Base interactions energy: -332.020 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.303 local terms energy: -127.232704 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -454.009701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.009701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.450362 (E_RNA) where: Base-Base interactions energy: -322.268 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.466 local terms energy: -137.716515 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -432.093793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.093793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.648660 (E_RNA) where: Base-Base interactions energy: -312.808 where: short stacking energy: -101.215 Base-Backbone interact. energy: -0.433 local terms energy: -123.406986 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 4.555 (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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -371.390508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.390508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.849415 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -88.411 Base-Backbone interact. energy: -0.003 local terms energy: -116.010550 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -360.882225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.882225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.950434 (E_RNA) where: Base-Base interactions energy: -258.327 where: short stacking energy: -90.520 Base-Backbone interact. energy: -1.176 local terms energy: -110.447696 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -541.622589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.582119 (E_RNA) where: Base-Base interactions energy: -384.627 where: short stacking energy: -143.140 Base-Backbone interact. energy: 0.196 local terms energy: -158.150894 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -564.563459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.563459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.740095 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.000 local terms energy: -157.620249 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.449 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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -507.624200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.624200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.084097 (E_RNA) where: Base-Base interactions energy: -363.551 where: short stacking energy: -133.731 Base-Backbone interact. energy: 1.745 local terms energy: -147.277559 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -548.488471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.488471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346726 (E_RNA) where: Base-Base interactions energy: -398.700 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.290 local terms energy: -150.356628 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -47.982 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -494.182809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.182809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.559069 (E_RNA) where: Base-Base interactions energy: -359.695 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.650 local terms energy: -137.213372 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -454.465849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.465849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.585281 (E_RNA) where: Base-Base interactions energy: -332.392 where: short stacking energy: -110.023 Base-Backbone interact. energy: -0.091 local terms energy: -125.102044 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -458.236048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.236048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.290237 (E_RNA) where: Base-Base interactions energy: -325.214 where: short stacking energy: -123.080 Base-Backbone interact. energy: -1.038 local terms energy: -135.038346 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -428.069879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.069879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.266187 (E_RNA) where: Base-Base interactions energy: -305.978 where: short stacking energy: -111.224 Base-Backbone interact. energy: -0.383 local terms energy: -126.905057 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -36.978 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -367.251225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.251225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.352646 (E_RNA) where: Base-Base interactions energy: -272.097 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.060 local terms energy: -105.194748 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 10.101 (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: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -396.558133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.558133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.700163 (E_RNA) where: Base-Base interactions energy: -290.480 where: short stacking energy: -98.236 Base-Backbone interact. energy: -0.352 local terms energy: -114.867504 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -570.255349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.255349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419142 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.001 local terms energy: -165.223720 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -51.034 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -529.956831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.956831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.478981 (E_RNA) where: Base-Base interactions energy: -379.601 where: short stacking energy: -145.015 Base-Backbone interact. energy: -1.200 local terms energy: -149.677464 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -46.047 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -556.909246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503955 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.123 local terms energy: -153.511688 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -48.581 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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -503.210199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.210199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.950757 (E_RNA) where: Base-Base interactions energy: -367.755 where: short stacking energy: -132.757 Base-Backbone interact. energy: -0.646 local terms energy: -136.550413 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -35.482 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -467.607553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.607553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.619410 (E_RNA) where: Base-Base interactions energy: -330.664 where: short stacking energy: -117.005 Base-Backbone interact. energy: -0.093 local terms energy: -140.862664 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 4.012 (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: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -470.137857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.137857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.964619 (E_RNA) where: Base-Base interactions energy: -341.281 where: short stacking energy: -128.565 Base-Backbone interact. energy: -0.244 local terms energy: -134.439114 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -460.628648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.628648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.726069 (E_RNA) where: Base-Base interactions energy: -334.035 where: short stacking energy: -125.595 Base-Backbone interact. energy: 0.277 local terms energy: -132.967840 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -415.154965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.154965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.178168 (E_RNA) where: Base-Base interactions energy: -311.271 where: short stacking energy: -116.193 Base-Backbone interact. energy: -0.670 local terms energy: -116.236736 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 13.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -424.250674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.250674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.798705 (E_RNA) where: Base-Base interactions energy: -312.734 where: short stacking energy: -115.724 Base-Backbone interact. energy: 0.553 local terms energy: -118.617846 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 6.548 (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: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -368.400569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.400569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.105105 (E_RNA) where: Base-Base interactions energy: -255.883 where: short stacking energy: -95.109 Base-Backbone interact. energy: -0.392 local terms energy: -122.829648 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -30.407 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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -568.292097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.292097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526338 (E_RNA) where: Base-Base interactions energy: -402.202 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.001 local terms energy: -166.323787 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -46.390 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: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -556.386487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.386487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.586276 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.280 local terms energy: -153.119071 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -50.298 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: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -526.984513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.984513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.513226 (E_RNA) where: Base-Base interactions energy: -375.224 where: short stacking energy: -138.995 Base-Backbone interact. energy: -0.452 local terms energy: -151.836457 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -504.851748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.851748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.247350 (E_RNA) where: Base-Base interactions energy: -363.312 where: short stacking energy: -135.064 Base-Backbone interact. energy: 1.133 local terms energy: -144.068438 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -37.623 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: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -471.938334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.938334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.305774 (E_RNA) where: Base-Base interactions energy: -344.892 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.135 local terms energy: -130.278911 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -37.522 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: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -471.059307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.059307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.474837 (E_RNA) where: Base-Base interactions energy: -334.436 where: short stacking energy: -118.094 Base-Backbone interact. energy: 0.280 local terms energy: -146.318425 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -463.203522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.203522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.822124 (E_RNA) where: Base-Base interactions energy: -341.605 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.224 local terms energy: -123.993347 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -413.397076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.397076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.018247 (E_RNA) where: Base-Base interactions energy: -304.985 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.657 local terms energy: -118.376636 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -406.471183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.471183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.233949 (E_RNA) where: Base-Base interactions energy: -298.916 where: short stacking energy: -99.217 Base-Backbone interact. energy: -0.224 local terms energy: -118.093125 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 10.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -356.222300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.222300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.144920 (E_RNA) where: Base-Base interactions energy: -273.257 where: short stacking energy: -83.808 Base-Backbone interact. energy: 1.243 local terms energy: -94.130529 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 9.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -579.585176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.585176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761226 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.000 local terms energy: -165.919663 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -49.442 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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -559.196459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.196459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644442 (E_RNA) where: Base-Base interactions energy: -398.823 where: short stacking energy: -150.123 Base-Backbone interact. energy: -0.002 local terms energy: -160.819573 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -531.196051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.196051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.545399 (E_RNA) where: Base-Base interactions energy: -386.859 where: short stacking energy: -144.067 Base-Backbone interact. energy: 0.233 local terms energy: -144.919541 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -43.521 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: 22 Temperature: 1.050000 Total energy: -504.136250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.136250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.582019 (E_RNA) where: Base-Base interactions energy: -362.189 where: short stacking energy: -132.262 Base-Backbone interact. energy: 1.011 local terms energy: -146.403442 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 3.446 (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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -449.975413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.975413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.680430 (E_RNA) where: Base-Base interactions energy: -316.523 where: short stacking energy: -118.467 Base-Backbone interact. energy: -0.546 local terms energy: -139.612201 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -438.765074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.765074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.593033 (E_RNA) where: Base-Base interactions energy: -311.424 where: short stacking energy: -104.791 Base-Backbone interact. energy: -0.049 local terms energy: -132.119403 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -433.194775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.194775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.527397 (E_RNA) where: Base-Base interactions energy: -317.589 where: short stacking energy: -109.488 Base-Backbone interact. energy: -0.945 local terms energy: -121.246882 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -464.489492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.489492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.625621 (E_RNA) where: Base-Base interactions energy: -342.263 where: short stacking energy: -128.607 Base-Backbone interact. energy: -0.230 local terms energy: -129.132867 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -429.207473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.207473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.093547 (E_RNA) where: Base-Base interactions energy: -307.317 where: short stacking energy: -106.215 Base-Backbone interact. energy: 1.542 local terms energy: -129.319016 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -356.099957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.099957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.934122 (E_RNA) where: Base-Base interactions energy: -269.530 where: short stacking energy: -80.275 Base-Backbone interact. energy: 1.528 local terms energy: -97.931965 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 9.834 (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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -575.533538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747358 (E_RNA) where: Base-Base interactions energy: -408.216 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.001 local terms energy: -167.530578 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.370 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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -544.649899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.649899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.012564 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -149.428 Base-Backbone interact. energy: -0.367 local terms energy: -153.973787 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -44.274 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: 23 Temperature: 1.000000 Total energy: -545.048439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.048439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661139 (E_RNA) where: Base-Base interactions energy: -393.697 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.637 local terms energy: -151.327269 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -508.750653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.750653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917212 (E_RNA) where: Base-Base interactions energy: -371.174 where: short stacking energy: -131.798 Base-Backbone interact. energy: -0.382 local terms energy: -138.360637 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -461.067906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.067906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.917395 (E_RNA) where: Base-Base interactions energy: -338.531 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.353 local terms energy: -131.033905 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -458.002101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.002101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.797707 (E_RNA) where: Base-Base interactions energy: -332.543 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.139 local terms energy: -133.114893 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -437.864178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.864178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.641064 (E_RNA) where: Base-Base interactions energy: -327.844 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.112 local terms energy: -115.685288 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. 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: -444.828400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.828400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.905354 (E_RNA) where: Base-Base interactions energy: -320.314 where: short stacking energy: -109.740 Base-Backbone interact. energy: -1.172 local terms energy: -131.419182 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 8.077 (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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -427.783468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.783468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.280578 (E_RNA) where: Base-Base interactions energy: -312.618 where: short stacking energy: -100.162 Base-Backbone interact. energy: 1.419 local terms energy: -118.081409 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -370.404961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.404961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.036978 (E_RNA) where: Base-Base interactions energy: -258.375 where: short stacking energy: -91.639 Base-Backbone interact. energy: 0.229 local terms energy: -122.890231 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 10.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -570.396219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.641764 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.156 local terms energy: -158.852354 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -48.848 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -541.520696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.245502 (E_RNA) where: Base-Base interactions energy: -392.032 where: short stacking energy: -143.629 Base-Backbone interact. energy: 1.367 local terms energy: -151.580735 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -552.001727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.001727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.132554 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.042 local terms energy: -163.586937 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.590 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: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -508.522668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.522668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.773031 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -129.230 Base-Backbone interact. energy: 1.195 local terms energy: -137.135314 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -38.484 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -458.570703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.570703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.203419 (E_RNA) where: Base-Base interactions energy: -344.669 where: short stacking energy: -121.718 Base-Backbone interact. energy: -0.202 local terms energy: -123.332357 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -461.807226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.807226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.971097 (E_RNA) where: Base-Base interactions energy: -342.219 where: short stacking energy: -126.649 Base-Backbone interact. energy: -0.558 local terms energy: -124.193453 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -456.440426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.440426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.965669 (E_RNA) where: Base-Base interactions energy: -336.095 where: short stacking energy: -126.633 Base-Backbone interact. energy: -1.219 local terms energy: -125.652012 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -415.731272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.731272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.413189 (E_RNA) where: Base-Base interactions energy: -303.486 where: short stacking energy: -105.421 Base-Backbone interact. energy: -0.082 local terms energy: -122.177662 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -432.571581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.571581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.606712 (E_RNA) where: Base-Base interactions energy: -322.664 where: short stacking energy: -107.314 Base-Backbone interact. energy: 1.625 local terms energy: -112.568029 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -339.015758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.015758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.510939 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -95.093 Base-Backbone interact. energy: 6.321 local terms energy: -102.883391 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -567.154183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.154183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504131 (E_RNA) where: Base-Base interactions energy: -411.154 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.246 local terms energy: -156.104090 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -49.431 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -559.675789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.675789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.003401 (E_RNA) where: Base-Base interactions energy: -404.960 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.042 local terms energy: -155.001444 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.577 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -527.411903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.411903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.731338 (E_RNA) where: Base-Base interactions energy: -381.016 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.295 local terms energy: -146.643988 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.319 (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: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -514.440911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.440911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.930417 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -136.941 Base-Backbone interact. energy: 1.340 local terms energy: -134.947077 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -35.370 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: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -469.689374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.689374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.577544 (E_RNA) where: Base-Base interactions energy: -333.904 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.038 local terms energy: -137.634830 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -440.067064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.067064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.975395 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.182 local terms energy: -118.742371 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -459.324559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.324559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.697832 (E_RNA) where: Base-Base interactions energy: -329.814 where: short stacking energy: -120.382 Base-Backbone interact. energy: -0.130 local terms energy: -134.754180 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -37.012 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: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -449.196237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.196237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.417783 (E_RNA) where: Base-Base interactions energy: -332.758 where: short stacking energy: -111.927 Base-Backbone interact. energy: 0.479 local terms energy: -120.138940 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -412.844838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.844838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.355298 (E_RNA) where: Base-Base interactions energy: -304.135 where: short stacking energy: -111.107 Base-Backbone interact. energy: 0.007 local terms energy: -112.839661 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -398.491841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.491841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.830713 (E_RNA) where: Base-Base interactions energy: -291.391 where: short stacking energy: -100.254 Base-Backbone interact. energy: -0.806 local terms energy: -110.632955 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -568.021194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.535544 (E_RNA) where: Base-Base interactions energy: -404.595 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.290 local terms energy: -163.650924 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.995 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -557.654703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734765 (E_RNA) where: Base-Base interactions energy: -404.680 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.002 local terms energy: -153.053611 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -50.364 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: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -531.642643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.642643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033044 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.436 local terms energy: -145.591621 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -42.048 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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -513.919579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.919579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534430 (E_RNA) where: Base-Base interactions energy: -369.855 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.887 local terms energy: -145.791739 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -471.663063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.663063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.386051 (E_RNA) where: Base-Base interactions energy: -342.325 where: short stacking energy: -109.930 Base-Backbone interact. energy: -0.013 local terms energy: -131.047951 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -455.177631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.177631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.936243 (E_RNA) where: Base-Base interactions energy: -332.657 where: short stacking energy: -118.249 Base-Backbone interact. energy: -0.401 local terms energy: -127.878760 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -34.135 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: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -460.057044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.057044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.839458 (E_RNA) where: Base-Base interactions energy: -341.584 where: short stacking energy: -117.618 Base-Backbone interact. energy: 0.035 local terms energy: -121.290028 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -449.748818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.748818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.481494 (E_RNA) where: Base-Base interactions energy: -327.388 where: short stacking energy: -118.304 Base-Backbone interact. energy: 5.502 local terms energy: -133.595783 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -409.058992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.058992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.892776 (E_RNA) where: Base-Base interactions energy: -303.324 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.759 local terms energy: -111.808970 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -29.444 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: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -412.523232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.523232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.397117 (E_RNA) where: Base-Base interactions energy: -303.506 where: short stacking energy: -110.996 Base-Backbone interact. energy: 0.082 local terms energy: -113.020725 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -570.446807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.446807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648741 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.123 local terms energy: -153.336670 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.057 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -559.134971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.134971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431530 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.115 local terms energy: -160.222072 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -51.271 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -523.188880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.564466 (E_RNA) where: Base-Base interactions energy: -377.334 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.277 local terms energy: -145.954098 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -43.718 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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -505.934543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.934543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.755661 (E_RNA) where: Base-Base interactions energy: -366.290 where: short stacking energy: -133.130 Base-Backbone interact. energy: 0.794 local terms energy: -141.259595 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -479.169294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.169294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.916811 (E_RNA) where: Base-Base interactions energy: -350.249 where: short stacking energy: -131.108 Base-Backbone interact. energy: 0.882 local terms energy: -133.549589 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -34.904 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -483.712278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.712278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.727354 (E_RNA) where: Base-Base interactions energy: -354.076 where: short stacking energy: -132.372 Base-Backbone interact. energy: 1.203 local terms energy: -133.854461 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -437.978258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.978258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.114756 (E_RNA) where: Base-Base interactions energy: -317.071 where: short stacking energy: -101.309 Base-Backbone interact. energy: -0.671 local terms energy: -125.373248 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -448.669832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.669832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.578829 (E_RNA) where: Base-Base interactions energy: -323.097 where: short stacking energy: -116.669 Base-Backbone interact. energy: -1.505 local terms energy: -129.977070 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -417.923969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.923969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.787916 (E_RNA) where: Base-Base interactions energy: -301.125 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.692 local terms energy: -122.036022 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -451.107294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.107294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.695786 (E_RNA) where: Base-Base interactions energy: -332.557 where: short stacking energy: -125.528 Base-Backbone interact. energy: -0.323 local terms energy: -121.815398 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -565.679882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.883683 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -156.687 Base-Backbone interact. energy: -0.123 local terms energy: -158.267269 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.248 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -555.287536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.287536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558603 (E_RNA) where: Base-Base interactions energy: -401.625 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.006 local terms energy: -153.927250 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -530.735554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.735554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.406064 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -140.132 Base-Backbone interact. energy: -0.094 local terms energy: -153.291420 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -502.148928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.148928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.622867 (E_RNA) where: Base-Base interactions energy: -359.017 where: short stacking energy: -131.399 Base-Backbone interact. energy: -0.642 local terms energy: -143.963854 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -492.959699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.959699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.962554 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -133.766 Base-Backbone interact. energy: 3.061 local terms energy: -135.888970 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -459.554061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.554061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.963805 (E_RNA) where: Base-Base interactions energy: -339.411 where: short stacking energy: -126.905 Base-Backbone interact. energy: 0.285 local terms energy: -127.837339 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -458.157136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.157136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.327420 (E_RNA) where: Base-Base interactions energy: -324.478 where: short stacking energy: -116.021 Base-Backbone interact. energy: 0.106 local terms energy: -135.955317 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -425.100782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.100782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.767749 (E_RNA) where: Base-Base interactions energy: -316.259 where: short stacking energy: -108.819 Base-Backbone interact. energy: -0.238 local terms energy: -119.271046 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 10.667 (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: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -442.872523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.872523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.374845 (E_RNA) where: Base-Base interactions energy: -323.510 where: short stacking energy: -117.178 Base-Backbone interact. energy: -0.406 local terms energy: -123.459434 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -418.617302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.617302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.014885 (E_RNA) where: Base-Base interactions energy: -308.225 where: short stacking energy: -108.084 Base-Backbone interact. energy: 2.560 local terms energy: -116.830428 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -564.818521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.818521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.008906 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.001 local terms energy: -155.348556 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -48.455 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -559.811718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.811718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.031432 (E_RNA) where: Base-Base interactions energy: -400.631 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.025 local terms energy: -159.374914 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.951 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: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -533.634666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.634666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.847078 (E_RNA) where: Base-Base interactions energy: -388.235 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.423 local terms energy: -145.189026 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -44.601 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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -502.981651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.981651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.762683 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -131.259 Base-Backbone interact. energy: 3.585 local terms energy: -149.462662 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -40.597 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: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -486.176117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.176117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.040527 (E_RNA) where: Base-Base interactions energy: -353.601 where: short stacking energy: -129.663 Base-Backbone interact. energy: -1.091 local terms energy: -135.347929 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -473.286178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.286178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.666131 (E_RNA) where: Base-Base interactions energy: -338.789 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.338 local terms energy: -137.539247 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -437.071174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.071174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.792791 (E_RNA) where: Base-Base interactions energy: -328.154 where: short stacking energy: -114.248 Base-Backbone interact. energy: 0.387 local terms energy: -114.025515 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -461.891554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.891554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.119671 (E_RNA) where: Base-Base interactions energy: -349.714 where: short stacking energy: -120.872 Base-Backbone interact. energy: -0.106 local terms energy: -113.299461 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -34.995 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: 29 Temperature: 1.300000 Total energy: -420.593326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.593326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.997577 (E_RNA) where: Base-Base interactions energy: -309.204 where: short stacking energy: -92.727 Base-Backbone interact. energy: -0.219 local terms energy: -116.574257 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -29.438 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -420.043097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.043097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.441479 (E_RNA) where: Base-Base interactions energy: -319.567 where: short stacking energy: -110.521 Base-Backbone interact. energy: -0.050 local terms energy: -108.824090 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 8.398 (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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -566.566344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715149 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.001 local terms energy: -158.682114 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -49.873 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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -568.427416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796985 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.000 local terms energy: -170.075122 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.112 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -528.726462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.726462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.985544 (E_RNA) where: Base-Base interactions energy: -384.101 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.578 local terms energy: -144.306040 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -40.513 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: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -511.358335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.358335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.859556 (E_RNA) where: Base-Base interactions energy: -375.871 where: short stacking energy: -130.871 Base-Backbone interact. energy: 1.529 local terms energy: -137.517729 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -40.577 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -485.474805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.474805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.008643 (E_RNA) where: Base-Base interactions energy: -354.124 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.416 local terms energy: -137.469370 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -482.492507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.492507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.426458 (E_RNA) where: Base-Base interactions energy: -345.947 where: short stacking energy: -125.201 Base-Backbone interact. energy: 0.781 local terms energy: -139.260871 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -472.434702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.434702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.883129 (E_RNA) where: Base-Base interactions energy: -359.159 where: short stacking energy: -127.340 Base-Backbone interact. energy: 3.002 local terms energy: -118.726218 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -459.055595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.055595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.297905 (E_RNA) where: Base-Base interactions energy: -329.726 where: short stacking energy: -129.343 Base-Backbone interact. energy: -0.190 local terms energy: -139.381873 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 10.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -431.941686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.941686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.854566 (E_RNA) where: Base-Base interactions energy: -325.475 where: short stacking energy: -110.325 Base-Backbone interact. energy: 6.063 local terms energy: -119.442385 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -409.722101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.722101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.678029 (E_RNA) where: Base-Base interactions energy: -305.922 where: short stacking energy: -121.707 Base-Backbone interact. energy: -0.255 local terms energy: -108.500510 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -10.955 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -36.075 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -561.963899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.963899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118447 (E_RNA) where: Base-Base interactions energy: -405.454 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.124 local terms energy: -157.914066 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -563.040833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.040833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269359 (E_RNA) where: Base-Base interactions energy: -399.858 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.002 local terms energy: -163.409981 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.220 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -530.320959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.320959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.541205 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.093 local terms energy: -145.145597 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -44.917 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -496.406922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.406922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.564939 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -130.612 Base-Backbone interact. energy: -0.494 local terms energy: -145.560237 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -500.058388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.058388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.513836 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -131.726 Base-Backbone interact. energy: -1.083 local terms energy: -127.902473 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -485.637834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.637834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.669242 (E_RNA) where: Base-Base interactions energy: -357.561 where: short stacking energy: -128.877 Base-Backbone interact. energy: 1.905 local terms energy: -131.013683 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -466.408194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.408194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.329627 (E_RNA) where: Base-Base interactions energy: -341.333 where: short stacking energy: -125.001 Base-Backbone interact. energy: 0.238 local terms energy: -126.235446 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -36.581 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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -425.579894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.579894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.519921 (E_RNA) where: Base-Base interactions energy: -324.319 where: short stacking energy: -114.137 Base-Backbone interact. energy: 1.150 local terms energy: -110.351342 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -414.935866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.935866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.190459 (E_RNA) where: Base-Base interactions energy: -310.623 where: short stacking energy: -112.522 Base-Backbone interact. energy: 1.562 local terms energy: -113.129359 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -409.038841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.038841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.596786 (E_RNA) where: Base-Base interactions energy: -303.052 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.799 local terms energy: -114.745321 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -570.667507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.667507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.787533 (E_RNA) where: Base-Base interactions energy: -405.621 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.007 local terms energy: -165.160119 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -50.137 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -548.146843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.378473 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.004 local terms energy: -147.460517 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -535.413173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.413173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801063 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.166 local terms energy: -146.452663 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -42.743 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -499.374073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.374073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.944360 (E_RNA) where: Base-Base interactions energy: -350.007 where: short stacking energy: -127.165 Base-Backbone interact. energy: -0.354 local terms energy: -151.583605 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -43.586 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -506.224229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.224229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.094707 (E_RNA) where: Base-Base interactions energy: -360.951 where: short stacking energy: -125.937 Base-Backbone interact. energy: -0.939 local terms energy: -147.204687 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -38.552 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: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -488.148230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.148230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.685818 (E_RNA) where: Base-Base interactions energy: -354.256 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.413 local terms energy: -135.016417 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -39.164 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -467.489451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.489451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.897837 (E_RNA) where: Base-Base interactions energy: -346.586 where: short stacking energy: -130.829 Base-Backbone interact. energy: 1.565 local terms energy: -127.877502 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -450.491284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.491284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.330817 (E_RNA) where: Base-Base interactions energy: -340.594 where: short stacking energy: -120.909 Base-Backbone interact. energy: 2.226 local terms energy: -122.963098 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 10.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -433.523772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.523772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.694525 (E_RNA) where: Base-Base interactions energy: -317.555 where: short stacking energy: -104.624 Base-Backbone interact. energy: -0.502 local terms energy: -118.637496 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -411.955639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.955639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.231805 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -119.521 Base-Backbone interact. energy: -1.099 local terms energy: -116.092913 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -567.210316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.386515 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.003 local terms energy: -164.526539 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -52.016 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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -553.341222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.341222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.604156 (E_RNA) where: Base-Base interactions energy: -400.078 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.022 local terms energy: -153.504394 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -50.094 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: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -534.335853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.335853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.873428 (E_RNA) where: Base-Base interactions energy: -375.812 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.283 local terms energy: -158.778190 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -44.319 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -503.571401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.571401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.610513 (E_RNA) where: Base-Base interactions energy: -359.612 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.516 local terms energy: -146.482271 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -39.542 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -505.631480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.631480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.132538 (E_RNA) where: Base-Base interactions energy: -370.483 where: short stacking energy: -130.535 Base-Backbone interact. energy: 1.141 local terms energy: -136.790227 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -473.817139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.817139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.653818 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.083 local terms energy: -145.337548 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -479.251952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.251952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.373930 (E_RNA) where: Base-Base interactions energy: -353.284 where: short stacking energy: -125.644 Base-Backbone interact. energy: 0.488 local terms energy: -129.578106 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 3.122 (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: 33 Temperature: 1.250000 Total energy: -430.671972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.671972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.313341 (E_RNA) where: Base-Base interactions energy: -311.114 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.299 local terms energy: -125.899818 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -35.265 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -446.949142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.949142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.587709 (E_RNA) where: Base-Base interactions energy: -327.670 where: short stacking energy: -112.544 Base-Backbone interact. energy: 2.391 local terms energy: -131.308623 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -378.987661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.987661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.634351 (E_RNA) where: Base-Base interactions energy: -273.719 where: short stacking energy: -93.101 Base-Backbone interact. energy: 0.150 local terms energy: -113.065184 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 7.647 (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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -571.776684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.776684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.956661 (E_RNA) where: Base-Base interactions energy: -409.172 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.002 local terms energy: -163.731424 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.180 (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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -554.988507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.988507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428109 (E_RNA) where: Base-Base interactions energy: -400.452 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.003 local terms energy: -154.972922 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -48.211 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: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -532.350602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.350602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.670891 (E_RNA) where: Base-Base interactions energy: -394.025 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.280 local terms energy: -138.365549 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -44.257 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: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -494.719669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.719669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.504941 (E_RNA) where: Base-Base interactions energy: -353.242 where: short stacking energy: -127.172 Base-Backbone interact. energy: -0.796 local terms energy: -144.466905 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -505.777173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.777173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.378857 (E_RNA) where: Base-Base interactions energy: -357.314 where: short stacking energy: -128.032 Base-Backbone interact. energy: 1.662 local terms energy: -150.726617 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -37.484 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -492.300560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.300560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.146556 (E_RNA) where: Base-Base interactions energy: -356.650 where: short stacking energy: -134.527 Base-Backbone interact. energy: 0.901 local terms energy: -138.397482 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -446.779565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.779565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.523872 (E_RNA) where: Base-Base interactions energy: -323.495 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.200 local terms energy: -129.829369 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 6.744 (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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -469.018387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.018387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.691707 (E_RNA) where: Base-Base interactions energy: -338.823 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.335 local terms energy: -133.533272 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -409.242891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.242891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.698442 (E_RNA) where: Base-Base interactions energy: -300.210 where: short stacking energy: -103.804 Base-Backbone interact. energy: 0.057 local terms energy: -115.544926 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -32.797 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -416.356614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.356614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.248455 (E_RNA) where: Base-Base interactions energy: -302.036 where: short stacking energy: -112.992 Base-Backbone interact. energy: 0.465 local terms energy: -124.677717 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 9.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -568.150648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303440 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.001 local terms energy: -162.607860 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.805 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -571.508783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797402 (E_RNA) where: Base-Base interactions energy: -397.705 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.012 local terms energy: -174.079708 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -51.233 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: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -542.223547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.223547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355708 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.133 local terms energy: -150.456390 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -45.314 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: 35 Temperature: 1.050000 Total energy: -513.609300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.609300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.263629 (E_RNA) where: Base-Base interactions energy: -382.844 where: short stacking energy: -141.723 Base-Backbone interact. energy: -0.941 local terms energy: -130.478534 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -40.599 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -494.566046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.566046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.672263 (E_RNA) where: Base-Base interactions energy: -365.312 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.629 local terms energy: -133.731032 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -40.543 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: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -474.901128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.901128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.727234 (E_RNA) where: Base-Base interactions energy: -348.594 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.782 local terms energy: -127.350800 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -449.461330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.461330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.253755 (E_RNA) where: Base-Base interactions energy: -332.021 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.229 local terms energy: -125.003777 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -34.653 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: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -465.749323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.749323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.430586 (E_RNA) where: Base-Base interactions energy: -336.577 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.384 local terms energy: -134.469709 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -419.750065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.750065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.129973 (E_RNA) where: Base-Base interactions energy: -312.167 where: short stacking energy: -119.164 Base-Backbone interact. energy: -0.690 local terms energy: -114.273620 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -406.491232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.491232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.647486 (E_RNA) where: Base-Base interactions energy: -296.442 where: short stacking energy: -93.506 Base-Backbone interact. energy: 0.661 local terms energy: -117.866298 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 7.156 (S_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: 36 Temperature: 0.900000 Total energy: -568.800759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092149 (E_RNA) where: Base-Base interactions energy: -410.110 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.000 local terms energy: -158.982287 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -49.327 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: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -562.228215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.228215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855914 (E_RNA) where: Base-Base interactions energy: -401.437 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.303 local terms energy: -161.116600 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.579 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: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -534.326229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.326229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.029726 (E_RNA) where: Base-Base interactions energy: -376.517 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.333 local terms energy: -158.179604 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -504.516343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.516343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.062723 (E_RNA) where: Base-Base interactions energy: -364.736 where: short stacking energy: -134.931 Base-Backbone interact. energy: 1.844 local terms energy: -143.170397 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -489.878272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.878272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.560962 (E_RNA) where: Base-Base interactions energy: -356.418 where: short stacking energy: -133.551 Base-Backbone interact. energy: -0.511 local terms energy: -135.632624 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -494.280221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.280221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.338470 (E_RNA) where: Base-Base interactions energy: -352.712 where: short stacking energy: -129.549 Base-Backbone interact. energy: -1.187 local terms energy: -141.439058 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -478.424092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.424092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.693475 (E_RNA) where: Base-Base interactions energy: -358.211 where: short stacking energy: -121.693 Base-Backbone interact. energy: 0.165 local terms energy: -121.646778 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -36.406 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: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -435.106492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.106492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.389819 (E_RNA) where: Base-Base interactions energy: -325.656 where: short stacking energy: -114.818 Base-Backbone interact. energy: -0.081 local terms energy: -115.653217 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -34.387 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -437.397709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.397709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.994210 (E_RNA) where: Base-Base interactions energy: -340.312 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.487 local terms energy: -105.195660 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 8.597 (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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -397.042278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.042278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.226669 (E_RNA) where: Base-Base interactions energy: -291.876 where: short stacking energy: -102.669 Base-Backbone interact. energy: -0.692 local terms energy: -116.658394 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 12.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -572.480092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917844 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.006 local terms energy: -168.585665 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -51.793 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -561.525069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.525069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.709123 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.180 local terms energy: -153.762933 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.878 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -537.955323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.955323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.163035 (E_RNA) where: Base-Base interactions energy: -379.682 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.840 local terms energy: -157.641495 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -44.205 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -520.348205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.348205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.063077 (E_RNA) where: Base-Base interactions energy: -372.522 where: short stacking energy: -137.455 Base-Backbone interact. energy: 0.276 local terms energy: -150.816966 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -490.687915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.687915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.711852 (E_RNA) where: Base-Base interactions energy: -356.466 where: short stacking energy: -127.617 Base-Backbone interact. energy: 0.942 local terms energy: -137.187724 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -481.361822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.361822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.325957 (E_RNA) where: Base-Base interactions energy: -337.172 where: short stacking energy: -124.167 Base-Backbone interact. energy: -0.724 local terms energy: -145.429927 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -479.768725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.768725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.920976 (E_RNA) where: Base-Base interactions energy: -343.719 where: short stacking energy: -120.363 Base-Backbone interact. energy: -1.405 local terms energy: -137.797797 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -422.655408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.655408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.184697 (E_RNA) where: Base-Base interactions energy: -310.443 where: short stacking energy: -108.569 Base-Backbone interact. energy: 1.267 local terms energy: -122.008598 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -442.218237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.218237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.329979 (E_RNA) where: Base-Base interactions energy: -330.903 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.285 local terms energy: -118.142247 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -408.475915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.475915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.325340 (E_RNA) where: Base-Base interactions energy: -316.048 where: short stacking energy: -114.950 Base-Backbone interact. energy: -1.611 local terms energy: -101.666649 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 10.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -569.018141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.018141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.194271 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.005 local terms energy: -167.442506 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -49.980 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -565.353835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.353835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.650479 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.001 local terms energy: -164.398601 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -48.236 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -542.157438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.422640 (E_RNA) where: Base-Base interactions energy: -390.636 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.891 local terms energy: -150.895790 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -45.534 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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -534.563911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.563911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757665 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.321 local terms energy: -149.824002 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -45.268 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -491.836922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.836922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.857190 (E_RNA) where: Base-Base interactions energy: -351.024 where: short stacking energy: -130.027 Base-Backbone interact. energy: -1.023 local terms energy: -140.809686 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -483.869289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.869289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.924291 (E_RNA) where: Base-Base interactions energy: -343.606 where: short stacking energy: -121.919 Base-Backbone interact. energy: -0.045 local terms energy: -145.273422 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -35.986 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -494.999885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.999885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.430681 (E_RNA) where: Base-Base interactions energy: -360.723 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.857 local terms energy: -135.850573 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -413.360300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.360300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.929102 (E_RNA) where: Base-Base interactions energy: -298.056 where: short stacking energy: -120.002 Base-Backbone interact. energy: -1.071 local terms energy: -122.802726 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 8.569 (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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -398.849920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.849920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.592980 (E_RNA) where: Base-Base interactions energy: -299.533 where: short stacking energy: -109.374 Base-Backbone interact. energy: 2.769 local terms energy: -116.828838 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 14.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -426.331255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.331255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.798369 (E_RNA) where: Base-Base interactions energy: -314.826 where: short stacking energy: -114.955 Base-Backbone interact. energy: -0.181 local terms energy: -114.791822 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -33.012 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: 39 Temperature: 0.900000 Total energy: -575.214727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.432972 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.001 local terms energy: -167.331282 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -48.394 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -545.278537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.278537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.449549 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -142.670 Base-Backbone interact. energy: -0.995 local terms energy: -155.329111 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -44.764 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: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -558.817510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.817510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.124481 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -151.205 Base-Backbone interact. energy: -0.000 local terms energy: -156.516017 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.949 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -522.921935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.921935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.771359 (E_RNA) where: Base-Base interactions energy: -379.007 where: short stacking energy: -140.465 Base-Backbone interact. energy: -0.595 local terms energy: -144.168848 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -492.481450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.447811 (E_RNA) where: Base-Base interactions energy: -353.292 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.289 local terms energy: -139.866204 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -492.127393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.251086 (E_RNA) where: Base-Base interactions energy: -361.402 where: short stacking energy: -130.505 Base-Backbone interact. energy: 0.379 local terms energy: -134.227651 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -477.106681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.106681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.190585 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -132.343 Base-Backbone interact. energy: 3.631 local terms energy: -123.334007 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -427.830752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.830752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.909516 (E_RNA) where: Base-Base interactions energy: -319.950 where: short stacking energy: -111.599 Base-Backbone interact. energy: 5.508 local terms energy: -118.467357 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 5.079 (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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -390.083113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.083113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.551855 (E_RNA) where: Base-Base interactions energy: -293.514 where: short stacking energy: -103.788 Base-Backbone interact. energy: 0.762 local terms energy: -106.800110 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 9.469 (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: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -421.515437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.515437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.303925 (E_RNA) where: Base-Base interactions energy: -322.384 where: short stacking energy: -119.603 Base-Backbone interact. energy: -0.775 local terms energy: -104.144532 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -33.394 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: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -549.252325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.252325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.593560 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -146.781 Base-Backbone interact. energy: 0.977 local terms energy: -158.982423 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -44.619 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: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -569.455787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.455787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805996 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.574 local terms energy: -167.859889 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -558.337602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.337602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.549490 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.000 local terms energy: -155.830845 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -534.818465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.818465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.026005 (E_RNA) where: Base-Base interactions energy: -386.515 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.304 local terms energy: -148.207071 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -44.401 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -499.237211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.237211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510066 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.189 local terms energy: -138.945056 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -40.917 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -485.211711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.211711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.608278 (E_RNA) where: Base-Base interactions energy: -345.290 where: short stacking energy: -128.796 Base-Backbone interact. energy: -0.121 local terms energy: -146.196932 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -494.508477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.508477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.380342 (E_RNA) where: Base-Base interactions energy: -365.426 where: short stacking energy: -129.802 Base-Backbone interact. energy: -1.937 local terms energy: -128.017683 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -40.902 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -430.317666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.317666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.768652 (E_RNA) where: Base-Base interactions energy: -327.393 where: short stacking energy: -118.408 Base-Backbone interact. energy: 4.563 local terms energy: -114.938293 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -34.112 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -430.568288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.568288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.098813 (E_RNA) where: Base-Base interactions energy: -317.251 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.023 local terms energy: -116.825276 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 3.531 (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: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -403.101384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.101384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.791934 (E_RNA) where: Base-Base interactions energy: -310.563 where: short stacking energy: -113.171 Base-Backbone interact. energy: -0.373 local terms energy: -105.855818 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 13.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -554.861308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.861308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.224529 (E_RNA) where: Base-Base interactions energy: -395.603 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.616 local terms energy: -159.005578 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -44.070 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: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -561.897028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.897028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232370 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.293 local terms energy: -161.198611 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.033 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -551.744972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.744972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795741 (E_RNA) where: Base-Base interactions energy: -394.772 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.020 local terms energy: -157.842904 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -523.139174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.139174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.814929 (E_RNA) where: Base-Base interactions energy: -381.734 where: short stacking energy: -145.807 Base-Backbone interact. energy: -0.238 local terms energy: -141.843245 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -505.039570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.039570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.073996 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -132.773 Base-Backbone interact. energy: -0.178 local terms energy: -141.823293 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 3.034 (S_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: 41 Temperature: 1.150000 Total energy: -496.242323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.242323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.745270 (E_RNA) where: Base-Base interactions energy: -358.652 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.036 local terms energy: -139.056678 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -463.604250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.604250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.047027 (E_RNA) where: Base-Base interactions energy: -348.331 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.350 local terms energy: -118.366006 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -449.010082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.010082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.997289 (E_RNA) where: Base-Base interactions energy: -340.631 where: short stacking energy: -129.545 Base-Backbone interact. energy: 3.331 local terms energy: -113.697307 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -33.277 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -421.375703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.375703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.875156 (E_RNA) where: Base-Base interactions energy: -313.000 where: short stacking energy: -112.960 Base-Backbone interact. energy: 3.189 local terms energy: -116.063320 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -375.195654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.195654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.383366 (E_RNA) where: Base-Base interactions energy: -273.246 where: short stacking energy: -90.123 Base-Backbone interact. energy: 1.976 local terms energy: -110.114228 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 6.188 (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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -571.713918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.713918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984358 (E_RNA) where: Base-Base interactions energy: -407.062 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.000 local terms energy: -164.922455 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -51.614 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -539.165783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.165783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.551438 (E_RNA) where: Base-Base interactions energy: -389.542 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.209 local terms energy: -149.800926 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -44.292 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -560.128891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.128891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.383467 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.005 local terms energy: -161.502904 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.522 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: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -520.736393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.736393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545582 (E_RNA) where: Base-Base interactions energy: -378.946 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.263 local terms energy: -143.336407 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -46.927 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: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -501.563721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.563721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.570689 (E_RNA) where: Base-Base interactions energy: -363.800 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.947 local terms energy: -138.823567 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -492.631468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.631468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.524970 (E_RNA) where: Base-Base interactions energy: -349.302 where: short stacking energy: -127.906 Base-Backbone interact. energy: -0.932 local terms energy: -145.290889 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -474.466502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.466502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.667876 (E_RNA) where: Base-Base interactions energy: -355.112 where: short stacking energy: -126.405 Base-Backbone interact. energy: 3.483 local terms energy: -125.038245 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -451.830869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.830869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.469770 (E_RNA) where: Base-Base interactions energy: -341.639 where: short stacking energy: -121.131 Base-Backbone interact. energy: -0.256 local terms energy: -110.574720 where: bonds (distance) C4'-P energy: -8.205 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -403.477934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.477934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.544394 (E_RNA) where: Base-Base interactions energy: -300.130 where: short stacking energy: -103.434 Base-Backbone interact. energy: -0.764 local terms energy: -110.650129 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 8.066 (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: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -383.492197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.492197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.554188 (E_RNA) where: Base-Base interactions energy: -279.368 where: short stacking energy: -98.455 Base-Backbone interact. energy: 2.063 local terms energy: -113.249307 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -577.347280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.347280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384197 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.002 local terms energy: -161.927545 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -558.039268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257082 (E_RNA) where: Base-Base interactions energy: -399.877 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.002 local terms energy: -158.378679 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.834 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -537.162527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.162527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.397381 (E_RNA) where: Base-Base interactions energy: -385.835 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.180 local terms energy: -151.381915 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -43.814 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -511.143790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.514064 (E_RNA) where: Base-Base interactions energy: -367.574 where: short stacking energy: -134.340 Base-Backbone interact. energy: 0.199 local terms energy: -146.138370 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -521.143960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.143960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.412351 (E_RNA) where: Base-Base interactions energy: -375.035 where: short stacking energy: -134.848 Base-Backbone interact. energy: -0.073 local terms energy: -146.304410 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -44.361 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -483.460209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.460209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.502590 (E_RNA) where: Base-Base interactions energy: -349.386 where: short stacking energy: -128.199 Base-Backbone interact. energy: -0.119 local terms energy: -136.997508 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -502.191243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.191243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.963785 (E_RNA) where: Base-Base interactions energy: -361.327 where: short stacking energy: -130.163 Base-Backbone interact. energy: -0.787 local terms energy: -140.849342 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -38.669 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: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -418.768979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.768979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.082058 (E_RNA) where: Base-Base interactions energy: -300.923 where: short stacking energy: -102.604 Base-Backbone interact. energy: -0.079 local terms energy: -123.079796 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -31.107 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: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -458.588222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.588222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.315307 (E_RNA) where: Base-Base interactions energy: -341.196 where: short stacking energy: -120.259 Base-Backbone interact. energy: -1.103 local terms energy: -123.015805 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -387.910256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.910256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.826384 (E_RNA) where: Base-Base interactions energy: -281.245 where: short stacking energy: -108.005 Base-Backbone interact. energy: 6.820 local terms energy: -124.402003 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 10.916 (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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -572.508092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.613349 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.165 local terms energy: -168.299550 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -51.268 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -569.854110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.554282 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.002 local terms energy: -164.283948 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -50.014 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -537.521800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.521800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.456848 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -145.690 Base-Backbone interact. energy: -1.646 local terms energy: -157.408332 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -45.842 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -497.919116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.919116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.146720 (E_RNA) where: Base-Base interactions energy: -366.369 where: short stacking energy: -132.180 Base-Backbone interact. energy: 0.186 local terms energy: -133.964447 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -524.456133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.456133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.703796 (E_RNA) where: Base-Base interactions energy: -372.933 where: short stacking energy: -138.908 Base-Backbone interact. energy: -0.213 local terms energy: -151.558105 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -42.266 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -490.860442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.860442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.440597 (E_RNA) where: Base-Base interactions energy: -351.297 where: short stacking energy: -124.031 Base-Backbone interact. energy: 0.063 local terms energy: -141.206340 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -479.106088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.106088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.795143 (E_RNA) where: Base-Base interactions energy: -361.093 where: short stacking energy: -129.314 Base-Backbone interact. energy: 0.616 local terms energy: -121.317641 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 2.689 (S_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: 44 Temperature: 1.250000 Total energy: -393.662992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.662992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.290161 (E_RNA) where: Base-Base interactions energy: -292.998 where: short stacking energy: -105.552 Base-Backbone interact. energy: -0.050 local terms energy: -109.807476 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -452.169023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.169023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.014417 (E_RNA) where: Base-Base interactions energy: -325.419 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.698 local terms energy: -131.897539 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -396.389038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.389038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.836148 (E_RNA) where: Base-Base interactions energy: -285.163 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.546 local terms energy: -121.127500 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 10.447 (S_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: 45 Temperature: 0.900000 Total energy: -570.956495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.956495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210075 (E_RNA) where: Base-Base interactions energy: -403.137 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.006 local terms energy: -168.066847 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -51.534 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: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -547.174020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.174020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.527084 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.596 local terms energy: -158.401378 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -45.955 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -561.833327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.317670 (E_RNA) where: Base-Base interactions energy: -401.260 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.001 local terms energy: -161.057108 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.981 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -525.151721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.151721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.540092 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.098 local terms energy: -135.952725 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -47.399 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: 45 Temperature: 1.100000 Total energy: -491.743085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.743085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.930179 (E_RNA) where: Base-Base interactions energy: -356.431 where: short stacking energy: -131.998 Base-Backbone interact. energy: -0.445 local terms energy: -137.053690 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -498.240505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.240505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.236284 (E_RNA) where: Base-Base interactions energy: -369.449 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.036 local terms energy: -129.752036 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -455.392344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.392344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.847153 (E_RNA) where: Base-Base interactions energy: -333.100 where: short stacking energy: -130.355 Base-Backbone interact. energy: 1.403 local terms energy: -127.150723 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 3.455 (S_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: 45 Temperature: 1.250000 Total energy: -479.100661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.100661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.521925 (E_RNA) where: Base-Base interactions energy: -345.235 where: short stacking energy: -125.118 Base-Backbone interact. energy: -0.550 local terms energy: -136.736061 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -404.110316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.110316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.647065 (E_RNA) where: Base-Base interactions energy: -295.057 where: short stacking energy: -109.069 Base-Backbone interact. energy: 0.279 local terms energy: -116.869328 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -30.454 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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -357.211162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.211162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.156853 (E_RNA) where: Base-Base interactions energy: -262.705 where: short stacking energy: -88.338 Base-Backbone interact. energy: -1.012 local terms energy: -103.439453 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -555.282385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.282385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.772213 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -149.111 Base-Backbone interact. energy: -0.117 local terms energy: -157.455435 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -44.809 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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -563.570775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.945078 (E_RNA) where: Base-Base interactions energy: -403.990 where: short stacking energy: -152.611 Base-Backbone interact. energy: -0.017 local terms energy: -159.938088 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.415 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: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -541.459599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.459599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.880368 (E_RNA) where: Base-Base interactions energy: -384.283 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.554 local terms energy: -157.043367 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.907 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -549.661496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.661496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.118576 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.157 local terms energy: -158.005263 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.752 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -508.378559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.378559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.192685 (E_RNA) where: Base-Base interactions energy: -366.053 where: short stacking energy: -138.447 Base-Backbone interact. energy: 1.878 local terms energy: -147.018189 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -490.078935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.078935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.167205 (E_RNA) where: Base-Base interactions energy: -365.665 where: short stacking energy: -130.591 Base-Backbone interact. energy: -0.201 local terms energy: -125.300947 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -456.694663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.694663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.395691 (E_RNA) where: Base-Base interactions energy: -338.381 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.508 local terms energy: -119.506600 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -35.947 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: 46 Temperature: 1.250000 Total energy: -486.730442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.730442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.568333 (E_RNA) where: Base-Base interactions energy: -349.190 where: short stacking energy: -113.394 Base-Backbone interact. energy: 4.049 local terms energy: -144.427383 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -38.995 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: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -398.272853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.272853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.081106 (E_RNA) where: Base-Base interactions energy: -291.920 where: short stacking energy: -91.971 Base-Backbone interact. energy: 1.968 local terms energy: -120.185341 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -383.338459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.338459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.516356 (E_RNA) where: Base-Base interactions energy: -284.980 where: short stacking energy: -103.260 Base-Backbone interact. energy: -1.771 local terms energy: -106.765108 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -25.899 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -551.906068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.906068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.047795 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.757 local terms energy: -150.149957 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -47.364 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: 47 Temperature: 0.950000 Total energy: -563.067948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.067948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.444439 (E_RNA) where: Base-Base interactions energy: -398.326 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.001 local terms energy: -165.118395 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -48.923 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -544.617873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.617873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.829575 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.046 local terms energy: -155.946883 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -46.637 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: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -506.622409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.622409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.262483 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -136.131 Base-Backbone interact. energy: -2.415 local terms energy: -140.058071 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -537.698426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.698426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.900882 (E_RNA) where: Base-Base interactions energy: -385.893 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.005 local terms energy: -152.003069 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -45.881 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -485.977276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.977276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.474221 (E_RNA) where: Base-Base interactions energy: -359.247 where: short stacking energy: -123.248 Base-Backbone interact. energy: 3.174 local terms energy: -133.400964 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -463.032328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.032328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.164364 (E_RNA) where: Base-Base interactions energy: -339.974 where: short stacking energy: -118.914 Base-Backbone interact. energy: 0.687 local terms energy: -125.877807 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -452.711859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.711859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.085833 (E_RNA) where: Base-Base interactions energy: -332.780 where: short stacking energy: -116.895 Base-Backbone interact. energy: -1.082 local terms energy: -125.224357 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -411.777492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.777492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.329523 (E_RNA) where: Base-Base interactions energy: -297.084 where: short stacking energy: -103.881 Base-Backbone interact. energy: -0.353 local terms energy: -123.892642 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 9.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -385.027369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.027369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.628487 (E_RNA) where: Base-Base interactions energy: -286.065 where: short stacking energy: -96.630 Base-Backbone interact. energy: 0.252 local terms energy: -104.815131 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -544.775479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.775479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174434 (E_RNA) where: Base-Base interactions energy: -391.728 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.817 local terms energy: -152.628867 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -44.530 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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -560.576391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.576391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693861 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.001 local terms energy: -162.244423 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.742 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -535.499772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.499772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.002400 (E_RNA) where: Base-Base interactions energy: -384.903 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.007 local terms energy: -151.092026 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -45.360 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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -512.025437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.025437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.786662 (E_RNA) where: Base-Base interactions energy: -372.191 where: short stacking energy: -129.421 Base-Backbone interact. energy: 1.689 local terms energy: -142.284298 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -540.309351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.309351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.589849 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.002 local terms energy: -148.076187 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -498.159228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.159228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.443341 (E_RNA) where: Base-Base interactions energy: -354.687 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.906 local terms energy: -144.850330 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 2.284 (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: 48 Temperature: 1.200000 Total energy: -468.261727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.261727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.794343 (E_RNA) where: Base-Base interactions energy: -335.121 where: short stacking energy: -118.967 Base-Backbone interact. energy: 1.179 local terms energy: -136.852286 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -440.263795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.263795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.298982 (E_RNA) where: Base-Base interactions energy: -309.629 where: short stacking energy: -108.751 Base-Backbone interact. energy: 4.031 local terms energy: -137.700495 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -398.938933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.938933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.654056 (E_RNA) where: Base-Base interactions energy: -282.308 where: short stacking energy: -85.816 Base-Backbone interact. energy: -1.037 local terms energy: -121.309246 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -401.281764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.281764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.933928 (E_RNA) where: Base-Base interactions energy: -286.088 where: short stacking energy: -98.230 Base-Backbone interact. energy: 3.166 local terms energy: -128.012005 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -550.626010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.626010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.206798 (E_RNA) where: Base-Base interactions energy: -385.752 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.925 local terms energy: -164.529947 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.108 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -545.147340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.147340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.635832 (E_RNA) where: Base-Base interactions energy: -387.670 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.281 local terms energy: -157.684456 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -46.804 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -561.200859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471432 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.001 local terms energy: -154.662185 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.161 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -548.150933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.150933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.758733 (E_RNA) where: Base-Base interactions energy: -395.240 where: short stacking energy: -153.170 Base-Backbone interact. energy: 0.068 local terms energy: -154.776214 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -515.084586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.084586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.945082 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -136.209 Base-Backbone interact. energy: 0.108 local terms energy: -142.955315 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -495.875866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.875866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.245495 (E_RNA) where: Base-Base interactions energy: -349.927 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.182 local terms energy: -149.136437 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -38.761 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: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -468.559018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.559018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.930593 (E_RNA) where: Base-Base interactions energy: -344.215 where: short stacking energy: -125.572 Base-Backbone interact. energy: 2.356 local terms energy: -128.071654 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -37.553 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: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -442.402613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.402613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.810675 (E_RNA) where: Base-Base interactions energy: -326.771 where: short stacking energy: -112.309 Base-Backbone interact. energy: 0.133 local terms energy: -120.173533 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 4.408 (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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -396.248181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.248181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.634724 (E_RNA) where: Base-Base interactions energy: -286.458 where: short stacking energy: -107.436 Base-Backbone interact. energy: 0.674 local terms energy: -114.851049 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -31.098 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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -377.345161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.345161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.331053 (E_RNA) where: Base-Base interactions energy: -276.389 where: short stacking energy: -96.955 Base-Backbone interact. energy: 0.591 local terms energy: -106.533545 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 4.986 (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: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -558.691134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.691134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827888 (E_RNA) where: Base-Base interactions energy: -409.735 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.289 local terms energy: -148.803756 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.745 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: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -546.291088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.291088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.532861 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.606 local terms energy: -160.396326 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -45.778 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: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -553.608848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.070279 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.041 local terms energy: -154.723813 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.884 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: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -541.254345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.254345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.770681 (E_RNA) where: Base-Base interactions energy: -389.950 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.603 local terms energy: -151.216905 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -515.434579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.434579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.589367 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.887 local terms energy: -132.543241 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -40.970 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: 50 Temperature: 1.150000 Total energy: -482.018778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.018778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.589012 (E_RNA) where: Base-Base interactions energy: -356.007 where: short stacking energy: -127.118 Base-Backbone interact. energy: -0.954 local terms energy: -125.628425 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -37.000 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: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -469.179539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.179539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.541281 (E_RNA) where: Base-Base interactions energy: -343.193 where: short stacking energy: -126.085 Base-Backbone interact. energy: -0.397 local terms energy: -128.951267 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -435.977155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.977155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.539549 (E_RNA) where: Base-Base interactions energy: -320.897 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.302 local terms energy: -119.340032 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -392.557367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.557367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.794200 (E_RNA) where: Base-Base interactions energy: -282.662 where: short stacking energy: -99.766 Base-Backbone interact. energy: 2.530 local terms energy: -126.662465 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 14.237 (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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -377.617428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.617428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.900796 (E_RNA) where: Base-Base interactions energy: -277.347 where: short stacking energy: -82.108 Base-Backbone interact. energy: -2.599 local terms energy: -101.954580 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 4.283 (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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -561.368117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.368117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928082 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.240 local terms energy: -155.627743 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -47.693 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: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -571.925976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.925976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322788 (E_RNA) where: Base-Base interactions energy: -407.309 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.001 local terms energy: -165.012952 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.083 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -533.980222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.980222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.395676 (E_RNA) where: Base-Base interactions energy: -385.367 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.867 local terms energy: -148.161732 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -48.027 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -547.305462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.305462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.868214 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.049 local terms energy: -146.712719 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.858 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -490.539949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.539949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.487825 (E_RNA) where: Base-Base interactions energy: -355.783 where: short stacking energy: -126.313 Base-Backbone interact. energy: 0.512 local terms energy: -136.217551 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -38.592 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -499.449565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.449565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.431314 (E_RNA) where: Base-Base interactions energy: -353.843 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.724 local terms energy: -145.864165 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -39.375 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: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -480.656321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.656321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.970917 (E_RNA) where: Base-Base interactions energy: -341.458 where: short stacking energy: -120.164 Base-Backbone interact. energy: -1.070 local terms energy: -138.442317 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -39.203 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: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -445.873878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.873878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.191652 (E_RNA) where: Base-Base interactions energy: -323.299 where: short stacking energy: -116.530 Base-Backbone interact. energy: 2.467 local terms energy: -127.359807 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -412.790759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.790759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.067671 (E_RNA) where: Base-Base interactions energy: -311.890 where: short stacking energy: -110.112 Base-Backbone interact. energy: 0.447 local terms energy: -108.624722 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -28.355 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -363.972609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.972609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.931804 (E_RNA) where: Base-Base interactions energy: -258.088 where: short stacking energy: -93.911 Base-Backbone interact. energy: 0.549 local terms energy: -118.393394 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 11.959 (S_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: 52 Temperature: 0.900000 Total energy: -571.038768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.250656 (E_RNA) where: Base-Base interactions energy: -412.191 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.001 local terms energy: -159.058602 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.058 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: 52 Temperature: 0.950000 Total energy: -553.486777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.746296 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.028 local terms energy: -157.082965 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.673 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -554.545907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.545907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220630 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.002 local terms energy: -156.328731 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -532.173509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.173509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.573905 (E_RNA) where: Base-Base interactions energy: -385.210 where: short stacking energy: -140.900 Base-Backbone interact. energy: -0.014 local terms energy: -147.349786 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -45.604 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: 52 Temperature: 1.100000 Total energy: -501.116733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.116733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.925556 (E_RNA) where: Base-Base interactions energy: -366.556 where: short stacking energy: -130.350 Base-Backbone interact. energy: -0.485 local terms energy: -134.884479 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -35.847 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: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -496.789437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.789437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.822182 (E_RNA) where: Base-Base interactions energy: -362.012 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.041 local terms energy: -135.769045 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -447.199657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.199657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.718388 (E_RNA) where: Base-Base interactions energy: -339.609 where: short stacking energy: -117.404 Base-Backbone interact. energy: 1.866 local terms energy: -111.974792 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -36.953 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: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -460.011121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.011121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.514054 (E_RNA) where: Base-Base interactions energy: -339.233 where: short stacking energy: -120.946 Base-Backbone interact. energy: 1.020 local terms energy: -124.301211 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -388.738926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.738926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.570289 (E_RNA) where: Base-Base interactions energy: -284.332 where: short stacking energy: -92.125 Base-Backbone interact. energy: 0.176 local terms energy: -111.414250 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -357.046039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.046039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.907315 (E_RNA) where: Base-Base interactions energy: -261.953 where: short stacking energy: -93.791 Base-Backbone interact. energy: 6.513 local terms energy: -109.467477 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -578.232280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.232280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516618 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.001 local terms energy: -168.061458 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -52.284 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -558.479735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.479735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.005272 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.004 local terms energy: -155.230990 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -554.707173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.707173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.002006 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.041 local terms energy: -156.723785 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -51.133 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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -535.760140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.760140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.996298 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -141.792 Base-Backbone interact. energy: -0.030 local terms energy: -150.268959 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -494.699864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.699864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.142928 (E_RNA) where: Base-Base interactions energy: -356.412 where: short stacking energy: -125.872 Base-Backbone interact. energy: -1.125 local terms energy: -138.606368 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -40.300 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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -515.422267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.422267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.780265 (E_RNA) where: Base-Base interactions energy: -366.421 where: short stacking energy: -132.210 Base-Backbone interact. energy: 1.341 local terms energy: -150.700017 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -40.100 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: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -448.524007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.524007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.766956 (E_RNA) where: Base-Base interactions energy: -320.877 where: short stacking energy: -111.289 Base-Backbone interact. energy: 1.559 local terms energy: -131.448648 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -457.843873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.843873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.106712 (E_RNA) where: Base-Base interactions energy: -334.558 where: short stacking energy: -114.493 Base-Backbone interact. energy: -1.266 local terms energy: -127.282925 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -366.927651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.927651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.562160 (E_RNA) where: Base-Base interactions energy: -276.012 where: short stacking energy: -88.701 Base-Backbone interact. energy: 1.317 local terms energy: -100.018763 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -346.862165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.862165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.404131 (E_RNA) where: Base-Base interactions energy: -257.432 where: short stacking energy: -80.615 Base-Backbone interact. energy: -0.615 local terms energy: -98.357862 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 9.542 (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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -574.062256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.062256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402938 (E_RNA) where: Base-Base interactions energy: -401.997 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.000 local terms energy: -172.405445 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -52.752 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -565.492655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.492655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.770209 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.001 local terms energy: -163.449071 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -543.114001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.114001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.606884 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.412 local terms energy: -155.966729 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -44.129 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: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -552.079393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.317639 (E_RNA) where: Base-Base interactions energy: -399.181 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.001 local terms energy: -153.135135 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.566 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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -502.511450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.511450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977105 (E_RNA) where: Base-Base interactions energy: -369.076 where: short stacking energy: -134.613 Base-Backbone interact. energy: -1.569 local terms energy: -134.332247 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -486.248046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.248046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.077539 (E_RNA) where: Base-Base interactions energy: -357.877 where: short stacking energy: -130.595 Base-Backbone interact. energy: -0.193 local terms energy: -131.007127 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -37.062 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: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -482.862643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.862643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.867106 (E_RNA) where: Base-Base interactions energy: -348.543 where: short stacking energy: -122.886 Base-Backbone interact. energy: 1.478 local terms energy: -138.801480 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -448.804146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.804146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.692627 (E_RNA) where: Base-Base interactions energy: -327.741 where: short stacking energy: -113.641 Base-Backbone interact. energy: 1.112 local terms energy: -124.064524 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -372.161462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.161462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.570910 (E_RNA) where: Base-Base interactions energy: -273.351 where: short stacking energy: -80.063 Base-Backbone interact. energy: 0.125 local terms energy: -101.344329 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -21.387 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -366.252732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.252732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.347816 (E_RNA) where: Base-Base interactions energy: -275.712 where: short stacking energy: -94.034 Base-Backbone interact. energy: 0.863 local terms energy: -102.498468 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -2.524 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 11.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -574.825422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.825422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.036840 (E_RNA) where: Base-Base interactions energy: -411.913 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.000 local terms energy: -163.123985 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -49.590 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: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -548.864211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.252601 (E_RNA) where: Base-Base interactions energy: -381.332 where: short stacking energy: -139.011 Base-Backbone interact. energy: -0.001 local terms energy: -167.919381 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -45.607 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -563.581900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894505 (E_RNA) where: Base-Base interactions energy: -405.886 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.004 local terms energy: -158.725238 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -547.226584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.226584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455440 (E_RNA) where: Base-Base interactions energy: -403.782 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.004 local terms energy: -143.669664 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -47.380 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -520.728096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.728096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.395719 (E_RNA) where: Base-Base interactions energy: -380.079 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.639 local terms energy: -140.678375 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -499.390746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.390746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.678955 (E_RNA) where: Base-Base interactions energy: -370.961 where: short stacking energy: -137.812 Base-Backbone interact. energy: -2.373 local terms energy: -126.344455 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -38.657 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -487.654591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.654591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.893962 (E_RNA) where: Base-Base interactions energy: -352.578 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.749 local terms energy: -136.566985 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -438.199477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.199477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.122971 (E_RNA) where: Base-Base interactions energy: -310.070 where: short stacking energy: -107.347 Base-Backbone interact. energy: 1.959 local terms energy: -135.012116 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -369.543879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.543879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.824658 (E_RNA) where: Base-Base interactions energy: -263.957 where: short stacking energy: -104.756 Base-Backbone interact. energy: -0.012 local terms energy: -114.856254 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 9.281 (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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -388.240115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.240115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.942489 (E_RNA) where: Base-Base interactions energy: -276.997 where: short stacking energy: -101.631 Base-Backbone interact. energy: -0.704 local terms energy: -117.241363 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 6.702 (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: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -567.831129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.831129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951161 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.004 local terms energy: -159.085824 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.325 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -546.141297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.141297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947504 (E_RNA) where: Base-Base interactions energy: -391.437 where: short stacking energy: -145.884 Base-Backbone interact. energy: -0.000 local terms energy: -155.509976 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -554.625069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.625069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.958948 (E_RNA) where: Base-Base interactions energy: -401.812 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.002 local terms energy: -153.144595 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.944 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -546.478415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.478415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.905133 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -143.525 Base-Backbone interact. energy: 0.469 local terms energy: -160.905484 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.157 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -493.308679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.308679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.797000 (E_RNA) where: Base-Base interactions energy: -370.726 where: short stacking energy: -137.176 Base-Backbone interact. energy: 0.074 local terms energy: -127.145049 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -491.582112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.582112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.699216 (E_RNA) where: Base-Base interactions energy: -360.266 where: short stacking energy: -137.446 Base-Backbone interact. energy: -1.026 local terms energy: -132.406798 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -483.959344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.959344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.162628 (E_RNA) where: Base-Base interactions energy: -360.695 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.095 local terms energy: -124.372277 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -420.141278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.141278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.055375 (E_RNA) where: Base-Base interactions energy: -297.245 where: short stacking energy: -96.589 Base-Backbone interact. energy: -1.188 local terms energy: -126.622941 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 4.914 (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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -367.542132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.542132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.755823 (E_RNA) where: Base-Base interactions energy: -275.374 where: short stacking energy: -82.345 Base-Backbone interact. energy: 0.179 local terms energy: -98.560826 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -370.490937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.490937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.963313 (E_RNA) where: Base-Base interactions energy: -260.257 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.004 local terms energy: -121.702518 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 11.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -570.655461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.655461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.996972 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.021 local terms energy: -157.349676 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -51.774 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -564.156769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.156769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.616608 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.012 local terms energy: -152.346938 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -47.898 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: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -547.717331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.717331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.464649 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.023 local terms energy: -151.111584 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -550.871735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.871735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.197939 (E_RNA) where: Base-Base interactions energy: -393.747 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.000 local terms energy: -157.450415 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.540 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -490.974105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.974105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.453679 (E_RNA) where: Base-Base interactions energy: -353.670 where: short stacking energy: -119.012 Base-Backbone interact. energy: 1.676 local terms energy: -139.459169 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -495.557667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.557667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.923852 (E_RNA) where: Base-Base interactions energy: -351.713 where: short stacking energy: -126.106 Base-Backbone interact. energy: -0.637 local terms energy: -145.573365 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -481.538777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.538777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.444576 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -119.905 Base-Backbone interact. energy: -0.332 local terms energy: -127.871119 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -394.469775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.469775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.799030 (E_RNA) where: Base-Base interactions energy: -287.592 where: short stacking energy: -106.105 Base-Backbone interact. energy: -0.384 local terms energy: -116.823044 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 10.329 (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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -417.813421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.813421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.114081 (E_RNA) where: Base-Base interactions energy: -306.332 where: short stacking energy: -99.979 Base-Backbone interact. energy: 0.974 local terms energy: -116.755786 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -31.906 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: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -336.476237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.476237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.017322 (E_RNA) where: Base-Base interactions energy: -244.523 where: short stacking energy: -87.443 Base-Backbone interact. energy: -1.784 local terms energy: -102.386227 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 11.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -567.889080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.889080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.108686 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.008 local terms energy: -165.859731 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -48.409 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: 58 Temperature: 0.950000 Total energy: -556.370449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.370449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.583460 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.001 local terms energy: -155.769664 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.720 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -549.378701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.378701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.950976 (E_RNA) where: Base-Base interactions energy: -397.228 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.004 local terms energy: -153.632196 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -545.758043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.758043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117522 (E_RNA) where: Base-Base interactions energy: -399.141 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.241 local terms energy: -147.472442 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -498.998579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.998579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.095424 (E_RNA) where: Base-Base interactions energy: -365.575 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.153 local terms energy: -135.366941 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -38.406 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: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -500.068331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.068331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.130670 (E_RNA) where: Base-Base interactions energy: -354.669 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.069 local terms energy: -146.392856 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -41.040 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -482.811234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.811234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.743373 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.166 local terms energy: -130.316236 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 3.932 (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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -383.589171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.589171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.432025 (E_RNA) where: Base-Base interactions energy: -282.637 where: short stacking energy: -84.768 Base-Backbone interact. energy: 2.658 local terms energy: -113.452865 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -429.246331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.246331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.618582 (E_RNA) where: Base-Base interactions energy: -309.658 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.033 local terms energy: -123.927882 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -326.884303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.884303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.583362 (E_RNA) where: Base-Base interactions energy: -249.149 where: short stacking energy: -81.588 Base-Backbone interact. energy: 0.326 local terms energy: -89.760360 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 11.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -569.584237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665388 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.001 local terms energy: -160.455774 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -51.565 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -556.624085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703645 (E_RNA) where: Base-Base interactions energy: -407.762 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.013 local terms energy: -148.928749 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.270 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -547.858383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.052127 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.499 local terms energy: -144.489342 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -49.681 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -539.499402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.499402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.912640 (E_RNA) where: Base-Base interactions energy: -398.035 where: short stacking energy: -151.865 Base-Backbone interact. energy: -0.012 local terms energy: -141.865742 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -46.840 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -495.961377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.961377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.469456 (E_RNA) where: Base-Base interactions energy: -369.831 where: short stacking energy: -133.859 Base-Backbone interact. energy: 2.052 local terms energy: -128.690751 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -38.408 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -485.893323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.521303 (E_RNA) where: Base-Base interactions energy: -353.243 where: short stacking energy: -124.416 Base-Backbone interact. energy: 0.161 local terms energy: -135.439017 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -486.359612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.359612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.811125 (E_RNA) where: Base-Base interactions energy: -354.990 where: short stacking energy: -125.657 Base-Backbone interact. energy: -1.754 local terms energy: -130.066193 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -38.970 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: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -439.251664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.251664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.040976 (E_RNA) where: Base-Base interactions energy: -321.921 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.060 local terms energy: -120.059949 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -33.192 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -377.320419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.320419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.480312 (E_RNA) where: Base-Base interactions energy: -277.960 where: short stacking energy: -85.603 Base-Backbone interact. energy: 0.011 local terms energy: -104.531751 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -331.693402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.693402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.718300 (E_RNA) where: Base-Base interactions energy: -248.062 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.034 local terms energy: -91.622266 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 8.025 (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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -569.814943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.814943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274584 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.005 local terms energy: -166.277314 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.537 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -568.150833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263181 (E_RNA) where: Base-Base interactions energy: -402.188 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.002 local terms energy: -166.072509 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.542 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -554.681682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.681682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906298 (E_RNA) where: Base-Base interactions energy: -390.398 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.581 local terms energy: -163.927529 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.560 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -540.809712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.809712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.119504 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -151.479 Base-Backbone interact. energy: -0.028 local terms energy: -138.574899 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -48.112 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -507.977571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.977571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.691142 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -130.975 Base-Backbone interact. energy: 2.004 local terms energy: -139.284239 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -38.647 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -491.463116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.463116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.617148 (E_RNA) where: Base-Base interactions energy: -372.466 where: short stacking energy: -133.379 Base-Backbone interact. energy: 2.870 local terms energy: -123.020858 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -36.579 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -496.909529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.909529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.564884 (E_RNA) where: Base-Base interactions energy: -351.626 where: short stacking energy: -126.302 Base-Backbone interact. energy: 0.039 local terms energy: -145.977994 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -43.382 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -453.846825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.846825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.829379 (E_RNA) where: Base-Base interactions energy: -337.442 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.404 local terms energy: -118.983637 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -375.492401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.492401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.586576 (E_RNA) where: Base-Base interactions energy: -286.029 where: short stacking energy: -94.965 Base-Backbone interact. energy: 3.080 local terms energy: -100.638305 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -374.411040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.411040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.993918 (E_RNA) where: Base-Base interactions energy: -284.544 where: short stacking energy: -102.859 Base-Backbone interact. energy: -0.097 local terms energy: -94.352983 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -10.245 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -571.333623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.333623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642287 (E_RNA) where: Base-Base interactions energy: -401.619 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.017 local terms energy: -170.006418 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -52.280 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -557.771228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.771228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.086552 (E_RNA) where: Base-Base interactions energy: -409.267 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.000 local terms energy: -148.819551 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -44.798 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: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -543.560988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.560988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737721 (E_RNA) where: Base-Base interactions energy: -388.886 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.127 local terms energy: -154.725229 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -49.102 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: 61 Temperature: 1.050000 Total energy: -504.906056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.906056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.955581 (E_RNA) where: Base-Base interactions energy: -365.398 where: short stacking energy: -139.242 Base-Backbone interact. energy: -0.879 local terms energy: -139.678748 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -38.408 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: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -541.329774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.329774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.900138 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.011 local terms energy: -152.692427 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -47.143 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -489.768215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.768215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.787509 (E_RNA) where: Base-Base interactions energy: -357.341 where: short stacking energy: -134.004 Base-Backbone interact. energy: 1.991 local terms energy: -135.437498 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -38.483 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: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -485.674578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.674578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.960108 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -123.683 Base-Backbone interact. energy: -0.988 local terms energy: -141.275926 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -458.717328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.717328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.946358 (E_RNA) where: Base-Base interactions energy: -327.727 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.403 local terms energy: -132.816678 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -394.873064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.873064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.324746 (E_RNA) where: Base-Base interactions energy: -295.666 where: short stacking energy: -97.084 Base-Backbone interact. energy: 4.278 local terms energy: -111.937134 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -414.034715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.034715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.366215 (E_RNA) where: Base-Base interactions energy: -308.881 where: short stacking energy: -115.332 Base-Backbone interact. energy: 6.111 local terms energy: -114.596534 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -564.331597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498141 (E_RNA) where: Base-Base interactions energy: -398.679 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.004 local terms energy: -165.815012 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -53.250 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -559.536141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.536141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.746912 (E_RNA) where: Base-Base interactions energy: -403.673 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.001 local terms energy: -156.073201 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -47.713 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -550.870527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.870527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.062216 (E_RNA) where: Base-Base interactions energy: -395.508 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.293 local terms energy: -156.586613 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -521.703864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.703864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.312624 (E_RNA) where: Base-Base interactions energy: -378.829 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.861 local terms energy: -142.623319 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -38.512 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: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -544.003440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.003440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310088 (E_RNA) where: Base-Base interactions energy: -395.419 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.001 local terms energy: -148.889504 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.463 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -478.636031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.636031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.715199 (E_RNA) where: Base-Base interactions energy: -346.936 where: short stacking energy: -129.860 Base-Backbone interact. energy: -1.642 local terms energy: -134.137138 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -39.788 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -443.442382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.442382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.857618 (E_RNA) where: Base-Base interactions energy: -322.908 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.126 local terms energy: -123.823066 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -479.298637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.298637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.236121 (E_RNA) where: Base-Base interactions energy: -367.535 where: short stacking energy: -126.282 Base-Backbone interact. energy: 2.501 local terms energy: -115.202931 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -439.862064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.862064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.255149 (E_RNA) where: Base-Base interactions energy: -335.213 where: short stacking energy: -122.431 Base-Backbone interact. energy: -0.247 local terms energy: -109.795605 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -390.218016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.218016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.009572 (E_RNA) where: Base-Base interactions energy: -284.376 where: short stacking energy: -88.873 Base-Backbone interact. energy: -0.134 local terms energy: -116.499708 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 10.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -568.764362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.764362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496196 (E_RNA) where: Base-Base interactions energy: -400.284 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.009 local terms energy: -169.552048 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -563.595948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.595948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.326432 (E_RNA) where: Base-Base interactions energy: -395.950 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.003 local terms energy: -168.373817 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -555.439780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.439780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.501289 (E_RNA) where: Base-Base interactions energy: -405.534 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.397 local terms energy: -149.570337 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -48.975 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -545.354230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661177 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.002 local terms energy: -146.172957 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -501.199195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.199195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.345620 (E_RNA) where: Base-Base interactions energy: -372.633 where: short stacking energy: -134.611 Base-Backbone interact. energy: 0.151 local terms energy: -129.863789 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -472.195300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.195300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.216523 (E_RNA) where: Base-Base interactions energy: -350.131 where: short stacking energy: -126.359 Base-Backbone interact. energy: 5.630 local terms energy: -128.715274 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -37.029 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -489.263877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.263877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.699590 (E_RNA) where: Base-Base interactions energy: -367.784 where: short stacking energy: -127.335 Base-Backbone interact. energy: -0.339 local terms energy: -123.576411 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 2.436 (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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -452.660299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.660299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.589921 (E_RNA) where: Base-Base interactions energy: -330.780 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.843 local terms energy: -123.966306 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 2.930 (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: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -457.577688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.648094 (E_RNA) where: Base-Base interactions energy: -330.098 where: short stacking energy: -124.494 Base-Backbone interact. energy: 5.419 local terms energy: -136.968756 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -365.592032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.592032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.244008 (E_RNA) where: Base-Base interactions energy: -273.458 where: short stacking energy: -95.425 Base-Backbone interact. energy: 0.317 local terms energy: -105.102276 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -30.380 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: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -566.367919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943061 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.002 local terms energy: -159.045613 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -49.877 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -562.992274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.992274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.187226 (E_RNA) where: Base-Base interactions energy: -403.315 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.000 local terms energy: -159.871282 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -48.924 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: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -555.140614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.140614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.611977 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.487 local terms energy: -157.299589 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -50.941 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -542.903475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.903475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.194885 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.010 local terms energy: -149.381367 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.096 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: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -505.664383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.664383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.873922 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -126.093 Base-Backbone interact. energy: 0.442 local terms energy: -132.165604 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -38.926 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: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -492.801983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.801983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.971392 (E_RNA) where: Base-Base interactions energy: -360.777 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.514 local terms energy: -135.681117 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 4.169 (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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -480.355771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.355771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.126250 (E_RNA) where: Base-Base interactions energy: -353.831 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.515 local terms energy: -128.779438 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -484.719216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.719216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.888086 (E_RNA) where: Base-Base interactions energy: -344.672 where: short stacking energy: -114.328 Base-Backbone interact. energy: -0.692 local terms energy: -140.525039 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -461.313448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.313448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.433170 (E_RNA) where: Base-Base interactions energy: -334.464 where: short stacking energy: -115.206 Base-Backbone interact. energy: 0.076 local terms energy: -131.045186 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 4.120 (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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -359.875119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.875119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.865227 (E_RNA) where: Base-Base interactions energy: -256.630 where: short stacking energy: -89.929 Base-Backbone interact. energy: 0.456 local terms energy: -113.958177 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -564.390758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.390758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573817 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.278 local terms energy: -164.842859 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -48.914 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: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -563.676781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.676781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.478118 (E_RNA) where: Base-Base interactions energy: -396.303 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.010 local terms energy: -168.164536 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -560.467989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.467989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.999872 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.631 local terms energy: -159.695676 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.666 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -543.076742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.076742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.244736 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.043 local terms energy: -149.443220 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.305 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -510.979277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.979277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.624138 (E_RNA) where: Base-Base interactions energy: -371.078 where: short stacking energy: -132.095 Base-Backbone interact. energy: -1.132 local terms energy: -143.414089 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -488.288492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.288492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.980465 (E_RNA) where: Base-Base interactions energy: -355.144 where: short stacking energy: -127.271 Base-Backbone interact. energy: -0.237 local terms energy: -137.599605 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -487.526788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.526788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.370649 (E_RNA) where: Base-Base interactions energy: -353.194 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.594 local terms energy: -136.582600 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 2.844 (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: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -495.519524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.519524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.928342 (E_RNA) where: Base-Base interactions energy: -357.989 where: short stacking energy: -119.939 Base-Backbone interact. energy: 0.569 local terms energy: -141.507723 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -485.992624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.992624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.227498 (E_RNA) where: Base-Base interactions energy: -354.325 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.846 local terms energy: -135.056398 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -377.697454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.697454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.764800 (E_RNA) where: Base-Base interactions energy: -268.776 where: short stacking energy: -91.695 Base-Backbone interact. energy: -1.334 local terms energy: -112.654749 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -567.919038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.325962 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.005 local terms energy: -168.625198 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.620 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -565.833608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.833608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.173846 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.006 local terms energy: -162.670856 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -48.812 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: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -561.592346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.828290 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.003 local terms energy: -158.228233 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -51.861 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -543.052333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.052333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.444375 (E_RNA) where: Base-Base interactions energy: -397.376 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.002 local terms energy: -146.065571 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -48.713 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: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -503.735856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.735856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.264304 (E_RNA) where: Base-Base interactions energy: -373.117 where: short stacking energy: -138.561 Base-Backbone interact. energy: 3.832 local terms energy: -136.979116 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -503.653917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.653917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.390305 (E_RNA) where: Base-Base interactions energy: -365.497 where: short stacking energy: -127.930 Base-Backbone interact. energy: 1.487 local terms energy: -140.380960 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -40.456 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: 66 Temperature: 1.200000 Total energy: -483.400481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.400481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.111906 (E_RNA) where: Base-Base interactions energy: -349.841 where: short stacking energy: -116.647 Base-Backbone interact. energy: 1.927 local terms energy: -139.197995 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -473.296941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.296941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.123309 (E_RNA) where: Base-Base interactions energy: -344.900 where: short stacking energy: -113.637 Base-Backbone interact. energy: -1.025 local terms energy: -129.198761 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -443.086482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.086482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.993410 (E_RNA) where: Base-Base interactions energy: -344.801 where: short stacking energy: -131.077 Base-Backbone interact. energy: 2.228 local terms energy: -105.419821 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -359.946134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.946134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.080334 (E_RNA) where: Base-Base interactions energy: -265.096 where: short stacking energy: -94.816 Base-Backbone interact. energy: 14.597 local terms energy: -114.581168 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -570.400612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.400612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717753 (E_RNA) where: Base-Base interactions energy: -405.471 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.002 local terms energy: -165.244985 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.657 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -561.852861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.852861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155496 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.003 local terms energy: -155.706367 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -51.391 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -561.816908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.816908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323998 (E_RNA) where: Base-Base interactions energy: -396.479 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.017 local terms energy: -165.828107 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -544.116936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.116936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.946638 (E_RNA) where: Base-Base interactions energy: -394.310 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.336 local terms energy: -150.301452 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -47.317 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -506.472374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.472374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.423250 (E_RNA) where: Base-Base interactions energy: -366.852 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.471 local terms energy: -140.101029 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -488.035923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.035923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.430611 (E_RNA) where: Base-Base interactions energy: -360.688 where: short stacking energy: -133.109 Base-Backbone interact. energy: 1.442 local terms energy: -133.184160 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -39.071 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -480.388927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.388927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.770402 (E_RNA) where: Base-Base interactions energy: -353.535 where: short stacking energy: -121.909 Base-Backbone interact. energy: 1.156 local terms energy: -129.392143 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -462.136197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.136197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.776996 (E_RNA) where: Base-Base interactions energy: -331.838 where: short stacking energy: -118.741 Base-Backbone interact. energy: 1.245 local terms energy: -136.183910 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 4.641 (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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -458.137497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.137497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.205857 (E_RNA) where: Base-Base interactions energy: -337.133 where: short stacking energy: -122.588 Base-Backbone interact. energy: 0.283 local terms energy: -126.356167 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -338.636063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.636063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.454287 (E_RNA) where: Base-Base interactions energy: -234.590 where: short stacking energy: -76.709 Base-Backbone interact. energy: 1.393 local terms energy: -114.257204 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 8.818 (S_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: 68 Temperature: 0.900000 Total energy: -566.830511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.147702 (E_RNA) where: Base-Base interactions energy: -410.940 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.004 local terms energy: -156.204051 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -49.335 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: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -565.975787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.975787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.296862 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.000 local terms energy: -163.763830 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.307 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -552.096926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.096926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.207929 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -149.132 Base-Backbone interact. energy: -0.015 local terms energy: -162.544105 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.637 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: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -557.128654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.425773 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.001 local terms energy: -155.548151 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -514.078018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.078018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.316514 (E_RNA) where: Base-Base interactions energy: -370.187 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.023 local terms energy: -145.106545 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -40.051 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: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -499.717668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.717668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.437287 (E_RNA) where: Base-Base interactions energy: -365.455 where: short stacking energy: -130.582 Base-Backbone interact. energy: 1.377 local terms energy: -137.359740 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -490.862195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.862195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.143401 (E_RNA) where: Base-Base interactions energy: -362.785 where: short stacking energy: -130.560 Base-Backbone interact. energy: 0.876 local terms energy: -131.234193 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -37.714 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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -481.357613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.357613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.897287 (E_RNA) where: Base-Base interactions energy: -339.645 where: short stacking energy: -121.539 Base-Backbone interact. energy: 0.267 local terms energy: -143.518764 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -449.620642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.620642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.675494 (E_RNA) where: Base-Base interactions energy: -328.953 where: short stacking energy: -117.997 Base-Backbone interact. energy: -0.146 local terms energy: -122.575824 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -38.577 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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -368.882833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.882833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.143131 (E_RNA) where: Base-Base interactions energy: -268.755 where: short stacking energy: -97.176 Base-Backbone interact. energy: -0.163 local terms energy: -112.225215 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 12.260 (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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -573.623874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.623874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983893 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.239 local terms energy: -168.277116 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.341 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -561.742063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.742063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.120548 (E_RNA) where: Base-Base interactions energy: -402.169 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.575 local terms energy: -159.377182 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.581 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -560.058937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.058937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384597 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.123 local terms energy: -156.689678 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -50.665 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -556.671467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224894 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.012 local terms energy: -167.433453 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -510.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.927611 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.409 local terms energy: -138.066590 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -38.795 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: 69 Temperature: 1.150000 Total energy: -503.423003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.423003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.674008 (E_RNA) where: Base-Base interactions energy: -360.014 where: short stacking energy: -130.813 Base-Backbone interact. energy: 0.103 local terms energy: -144.763471 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -483.613233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.613233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.027048 (E_RNA) where: Base-Base interactions energy: -362.670 where: short stacking energy: -130.865 Base-Backbone interact. energy: 3.889 local terms energy: -127.246098 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -475.113573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.113573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.653847 (E_RNA) where: Base-Base interactions energy: -340.627 where: short stacking energy: -125.719 Base-Backbone interact. energy: -1.470 local terms energy: -136.556824 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -41.029 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -441.753541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.753541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.877101 (E_RNA) where: Base-Base interactions energy: -329.587 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.313 local terms energy: -114.977970 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -349.463494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.463494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.025126 (E_RNA) where: Base-Base interactions energy: -248.938 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.304 local terms energy: -108.782782 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -579.076517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.076517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220371 (E_RNA) where: Base-Base interactions energy: -411.765 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.001 local terms energy: -167.454752 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -558.630149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.630149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222225 (E_RNA) where: Base-Base interactions energy: -399.015 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.214 local terms energy: -159.993631 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -49.626 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -555.099729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.099729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.717590 (E_RNA) where: Base-Base interactions energy: -399.514 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.001 local terms energy: -157.876882 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -557.459107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.852368 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.006 local terms energy: -164.612026 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.035 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -497.163859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.163859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.633753 (E_RNA) where: Base-Base interactions energy: -370.541 where: short stacking energy: -133.764 Base-Backbone interact. energy: 3.283 local terms energy: -130.376080 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -38.724 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -492.418608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.418608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.681296 (E_RNA) where: Base-Base interactions energy: -354.050 where: short stacking energy: -126.674 Base-Backbone interact. energy: -0.985 local terms energy: -138.646142 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -38.074 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -493.257028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.257028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.915172 (E_RNA) where: Base-Base interactions energy: -355.921 where: short stacking energy: -138.016 Base-Backbone interact. energy: 2.614 local terms energy: -143.608607 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -44.852 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -462.855633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.855633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.977226 (E_RNA) where: Base-Base interactions energy: -336.720 where: short stacking energy: -122.999 Base-Backbone interact. energy: 0.639 local terms energy: -130.895902 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -36.283 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -463.481605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.481605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.247562 (E_RNA) where: Base-Base interactions energy: -342.513 where: short stacking energy: -128.044 Base-Backbone interact. energy: 10.092 local terms energy: -132.826661 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -348.027431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.027431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.153923 (E_RNA) where: Base-Base interactions energy: -247.988 where: short stacking energy: -82.881 Base-Backbone interact. energy: 2.183 local terms energy: -112.348707 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 10.126 (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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -571.798127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.798127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.473282 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.575 local terms energy: -162.529672 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -52.006 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -564.988863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.223299 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.006 local terms energy: -157.923630 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.776 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: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -550.481328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934320 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -151.395 Base-Backbone interact. energy: -0.001 local terms energy: -156.270223 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.234 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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -552.648327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.648327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.846744 (E_RNA) where: Base-Base interactions energy: -394.792 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.019 local terms energy: -158.166481 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -504.899760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.899760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.093313 (E_RNA) where: Base-Base interactions energy: -371.603 where: short stacking energy: -138.089 Base-Backbone interact. energy: 0.436 local terms energy: -134.926084 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -504.380845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.380845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.698606 (E_RNA) where: Base-Base interactions energy: -373.756 where: short stacking energy: -136.301 Base-Backbone interact. energy: -0.243 local terms energy: -131.700124 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -42.426 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: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -498.640581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.640581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994228 (E_RNA) where: Base-Base interactions energy: -361.187 where: short stacking energy: -129.536 Base-Backbone interact. energy: -0.702 local terms energy: -137.105064 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -38.186 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: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -460.552303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.552303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.876341 (E_RNA) where: Base-Base interactions energy: -336.552 where: short stacking energy: -114.255 Base-Backbone interact. energy: -0.379 local terms energy: -123.945616 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -38.343 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: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -460.432811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.432811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.422824 (E_RNA) where: Base-Base interactions energy: -339.589 where: short stacking energy: -120.359 Base-Backbone interact. energy: 0.664 local terms energy: -123.497524 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -347.752873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.752873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.069485 (E_RNA) where: Base-Base interactions energy: -254.119 where: short stacking energy: -84.533 Base-Backbone interact. energy: -0.449 local terms energy: -96.502057 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -572.007240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237791 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.002 local terms energy: -168.405430 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -559.065012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.065012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.247311 (E_RNA) where: Base-Base interactions energy: -393.606 where: short stacking energy: -143.034 Base-Backbone interact. energy: -0.002 local terms energy: -165.639554 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -48.731 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -557.555809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.555809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.029091 (E_RNA) where: Base-Base interactions energy: -402.055 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.122 local terms energy: -155.852146 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.567 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -541.618141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.618141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107752 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.043 local terms energy: -151.550135 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.776 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -503.895601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.895601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.047890 (E_RNA) where: Base-Base interactions energy: -371.318 where: short stacking energy: -130.530 Base-Backbone interact. energy: 0.616 local terms energy: -134.346582 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -40.649 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -505.666066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.666066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.786019 (E_RNA) where: Base-Base interactions energy: -361.677 where: short stacking energy: -131.156 Base-Backbone interact. energy: 0.003 local terms energy: -145.111950 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -483.034871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.034871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.861740 (E_RNA) where: Base-Base interactions energy: -354.004 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.284 local terms energy: -130.574026 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -469.127038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.127038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.006372 (E_RNA) where: Base-Base interactions energy: -342.090 where: short stacking energy: -124.047 Base-Backbone interact. energy: 0.375 local terms energy: -129.291115 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -465.881670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.881670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.382944 (E_RNA) where: Base-Base interactions energy: -353.348 where: short stacking energy: -127.792 Base-Backbone interact. energy: 4.337 local terms energy: -120.371877 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.189 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: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -359.987741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.987741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.300294 (E_RNA) where: Base-Base interactions energy: -266.045 where: short stacking energy: -83.521 Base-Backbone interact. energy: -0.546 local terms energy: -100.709514 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -568.086392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.086392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295876 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.001 local terms energy: -164.868723 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -51.044 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -563.187562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.349392 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.021 local terms energy: -155.386510 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -51.153 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -551.558594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.558594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742188 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.000 local terms energy: -158.031033 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -537.945966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.945966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.011579 (E_RNA) where: Base-Base interactions energy: -392.648 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.032 local terms energy: -145.331507 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.066 (S_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: 73 Temperature: 1.100000 Total energy: -510.779565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.779565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.379610 (E_RNA) where: Base-Base interactions energy: -369.052 where: short stacking energy: -136.407 Base-Backbone interact. energy: 0.767 local terms energy: -143.094057 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -41.108 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -487.884401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.884401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.748499 (E_RNA) where: Base-Base interactions energy: -350.235 where: short stacking energy: -132.652 Base-Backbone interact. energy: -0.818 local terms energy: -138.695412 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -40.278 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -485.095142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.095142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.491765 (E_RNA) where: Base-Base interactions energy: -351.227 where: short stacking energy: -126.227 Base-Backbone interact. energy: -0.334 local terms energy: -134.930921 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -475.831231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.831231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.625188 (E_RNA) where: Base-Base interactions energy: -354.810 where: short stacking energy: -128.067 Base-Backbone interact. energy: -0.755 local terms energy: -122.059854 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -457.681878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.681878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.151883 (E_RNA) where: Base-Base interactions energy: -334.281 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.078 local terms energy: -124.793381 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -38.187 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -376.586753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.586753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.279378 (E_RNA) where: Base-Base interactions energy: -281.159 where: short stacking energy: -101.590 Base-Backbone interact. energy: -0.558 local terms energy: -109.926830 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 14.693 (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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -570.499174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.054112 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.001 local terms energy: -165.595364 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -52.059 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -561.636732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.636732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.782273 (E_RNA) where: Base-Base interactions energy: -407.078 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.005 local terms energy: -154.698750 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.966 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: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -549.818751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.818751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.009688 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.002 local terms energy: -152.972970 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -541.109031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.109031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.648973 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.005 local terms energy: -146.576461 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -506.568714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.568714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.366354 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -131.145 Base-Backbone interact. energy: -0.612 local terms energy: -142.200322 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -37.318 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: 74 Temperature: 1.150000 Total energy: -494.130276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.130276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.625419 (E_RNA) where: Base-Base interactions energy: -363.655 where: short stacking energy: -125.694 Base-Backbone interact. energy: 1.311 local terms energy: -136.281354 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 4.495 (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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -487.622360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.622360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.358983 (E_RNA) where: Base-Base interactions energy: -358.986 where: short stacking energy: -132.423 Base-Backbone interact. energy: -1.077 local terms energy: -130.296220 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -461.686847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.686847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.604177 (E_RNA) where: Base-Base interactions energy: -324.036 where: short stacking energy: -113.902 Base-Backbone interact. energy: -1.036 local terms energy: -138.531784 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -403.462719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.462719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.763895 (E_RNA) where: Base-Base interactions energy: -293.829 where: short stacking energy: -91.152 Base-Backbone interact. energy: 1.198 local terms energy: -120.132721 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -452.511570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.511570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.797301 (E_RNA) where: Base-Base interactions energy: -332.022 where: short stacking energy: -121.093 Base-Backbone interact. energy: 1.061 local terms energy: -124.836892 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -570.312238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.312238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768270 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.002 local terms energy: -162.041179 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -51.865 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -556.762593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.762593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.120253 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.041 local terms energy: -157.768921 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.777 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -558.040445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.040445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.428540 (E_RNA) where: Base-Base interactions energy: -400.217 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.000 local terms energy: -158.223782 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.794 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: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -537.003777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.003777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.143997 (E_RNA) where: Base-Base interactions energy: -391.741 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.126 local terms energy: -145.920493 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -491.605753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.605753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.127641 (E_RNA) where: Base-Base interactions energy: -356.521 where: short stacking energy: -129.115 Base-Backbone interact. energy: -0.790 local terms energy: -137.816544 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -497.405427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.405427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.631143 (E_RNA) where: Base-Base interactions energy: -356.573 where: short stacking energy: -127.526 Base-Backbone interact. energy: -1.111 local terms energy: -141.947626 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 2.226 (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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -487.241873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.241873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.713573 (E_RNA) where: Base-Base interactions energy: -365.848 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.099 local terms energy: -124.765797 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 3.472 (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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -475.897364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.897364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.418463 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -126.615 Base-Backbone interact. energy: 2.292 local terms energy: -123.663019 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -39.692 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -393.423759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.423759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.422601 (E_RNA) where: Base-Base interactions energy: -281.611 where: short stacking energy: -97.487 Base-Backbone interact. energy: 2.292 local terms energy: -122.103980 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -451.943621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.943621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.545320 (E_RNA) where: Base-Base interactions energy: -333.529 where: short stacking energy: -113.090 Base-Backbone interact. energy: 3.276 local terms energy: -126.292586 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -569.823293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.823293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866821 (E_RNA) where: Base-Base interactions energy: -411.589 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.042 local terms energy: -158.275561 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.044 (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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -560.431601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.431601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.655028 (E_RNA) where: Base-Base interactions energy: -401.526 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.003 local terms energy: -159.126254 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.301 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: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -552.003722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.205196 (E_RNA) where: Base-Base interactions energy: -393.088 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.003 local terms energy: -159.187425 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -546.542228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.837829 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.001 local terms energy: -156.220513 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -49.710 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: 76 Temperature: 1.100000 Total energy: -501.601960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.601960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.667665 (E_RNA) where: Base-Base interactions energy: -356.100 where: short stacking energy: -127.169 Base-Backbone interact. energy: 1.990 local terms energy: -149.557921 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -483.028674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.028674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.385603 (E_RNA) where: Base-Base interactions energy: -353.068 where: short stacking energy: -130.558 Base-Backbone interact. energy: 0.425 local terms energy: -135.742547 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -496.397033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.397033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.191593 (E_RNA) where: Base-Base interactions energy: -362.683 where: short stacking energy: -128.983 Base-Backbone interact. energy: -1.546 local terms energy: -134.962832 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -486.629890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.629890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.471479 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -125.591 Base-Backbone interact. energy: -0.328 local terms energy: -129.762878 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -474.065612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.065612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.022495 (E_RNA) where: Base-Base interactions energy: -328.950 where: short stacking energy: -122.744 Base-Backbone interact. energy: 1.247 local terms energy: -148.319805 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -37.148 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -384.112003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.112003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.981973 (E_RNA) where: Base-Base interactions energy: -277.583 where: short stacking energy: -94.022 Base-Backbone interact. energy: 0.095 local terms energy: -117.493792 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 10.870 (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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -573.674971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.712993 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.156 local terms energy: -163.942959 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -560.845852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.845852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.080229 (E_RNA) where: Base-Base interactions energy: -403.961 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.001 local terms energy: -157.117976 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.750 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -555.420201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790950 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.002 local terms energy: -160.469463 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -549.502063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.502063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.221659 (E_RNA) where: Base-Base interactions energy: -391.414 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.003 local terms energy: -158.804763 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -50.547 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -505.694983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.694983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.327962 (E_RNA) where: Base-Base interactions energy: -373.457 where: short stacking energy: -138.411 Base-Backbone interact. energy: 0.964 local terms energy: -133.834171 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -39.826 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: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -492.604530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.604530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.007664 (E_RNA) where: Base-Base interactions energy: -365.477 where: short stacking energy: -125.991 Base-Backbone interact. energy: -0.146 local terms energy: -128.384801 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -480.713852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.713852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.100192 (E_RNA) where: Base-Base interactions energy: -360.570 where: short stacking energy: -120.630 Base-Backbone interact. energy: -0.447 local terms energy: -122.082845 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -449.003027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.003027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.727517 (E_RNA) where: Base-Base interactions energy: -337.135 where: short stacking energy: -121.934 Base-Backbone interact. energy: -0.756 local terms energy: -115.836076 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -455.211852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.211852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.485981 (E_RNA) where: Base-Base interactions energy: -341.947 where: short stacking energy: -126.638 Base-Backbone interact. energy: -0.839 local terms energy: -118.239847 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -374.389923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.389923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.018040 (E_RNA) where: Base-Base interactions energy: -271.102 where: short stacking energy: -91.412 Base-Backbone interact. energy: 0.114 local terms energy: -111.029819 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -563.330303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.330303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442164 (E_RNA) where: Base-Base interactions energy: -409.022 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.000 local terms energy: -156.020970 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -559.964013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.964013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107077 (E_RNA) where: Base-Base interactions energy: -393.045 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.000 local terms energy: -167.061691 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.663 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: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -556.045961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.045961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320078 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.003 local terms energy: -159.884790 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -550.170598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.170598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571451 (E_RNA) where: Base-Base interactions energy: -400.130 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.001 local terms energy: -150.441171 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -505.300017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.300017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.816394 (E_RNA) where: Base-Base interactions energy: -363.418 where: short stacking energy: -134.895 Base-Backbone interact. energy: -1.339 local terms energy: -143.059712 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -486.345667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.345667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.961619 (E_RNA) where: Base-Base interactions energy: -347.936 where: short stacking energy: -119.216 Base-Backbone interact. energy: -0.939 local terms energy: -138.086495 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -41.213 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: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -473.725515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.725515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.860839 (E_RNA) where: Base-Base interactions energy: -339.223 where: short stacking energy: -122.149 Base-Backbone interact. energy: 1.689 local terms energy: -138.326284 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 2.135 (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: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -463.311346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.311346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.050667 (E_RNA) where: Base-Base interactions energy: -333.517 where: short stacking energy: -118.664 Base-Backbone interact. energy: -0.714 local terms energy: -131.819544 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -445.088412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.088412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.678073 (E_RNA) where: Base-Base interactions energy: -328.931 where: short stacking energy: -114.854 Base-Backbone interact. energy: 0.391 local terms energy: -120.138391 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 3.590 (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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -379.855554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.855554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.295202 (E_RNA) where: Base-Base interactions energy: -278.677 where: short stacking energy: -86.370 Base-Backbone interact. energy: 1.014 local terms energy: -107.631687 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 5.440 (S_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: 79 Temperature: 0.900000 Total energy: -568.454264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.454264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587480 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.005 local terms energy: -164.594087 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.133 (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: 79 Temperature: 0.950000 Total energy: -564.525661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.525661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879121 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.000 local terms energy: -159.554498 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.521 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -554.894826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.894826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.259462 (E_RNA) where: Base-Base interactions energy: -395.941 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.005 local terms energy: -159.314119 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.206 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: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -548.932900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.932900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.206454 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.002 local terms energy: -161.334190 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.529 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: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -503.967318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.967318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.588409 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.860 local terms energy: -132.149779 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -488.936537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.936537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.952105 (E_RNA) where: Base-Base interactions energy: -365.986 where: short stacking energy: -126.669 Base-Backbone interact. energy: -0.742 local terms energy: -123.419579 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -479.877208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.877208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.317474 (E_RNA) where: Base-Base interactions energy: -359.516 where: short stacking energy: -126.497 Base-Backbone interact. energy: 0.906 local terms energy: -124.707235 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -456.901938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.901938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.469020 (E_RNA) where: Base-Base interactions energy: -338.822 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.186 local terms energy: -120.461310 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -446.060897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.060897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.576093 (E_RNA) where: Base-Base interactions energy: -318.091 where: short stacking energy: -110.216 Base-Backbone interact. energy: 0.605 local terms energy: -130.222910 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -347.924985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.924985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.671906 (E_RNA) where: Base-Base interactions energy: -255.960 where: short stacking energy: -79.204 Base-Backbone interact. energy: 5.086 local terms energy: -104.797220 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 7.747 (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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -565.275148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.275148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.780933 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.002 local terms energy: -154.314845 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.403 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: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -563.646307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.646307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.218084 (E_RNA) where: Base-Base interactions energy: -405.796 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.001 local terms energy: -158.420357 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -553.457812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.054050 (E_RNA) where: Base-Base interactions energy: -401.803 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.003 local terms energy: -152.248439 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -51.458 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: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -553.919700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.919700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.480579 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.041 local terms energy: -152.582138 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.875 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -498.722286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.722286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.758166 (E_RNA) where: Base-Base interactions energy: -363.287 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.329 local terms energy: -137.142727 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -38.671 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -500.601580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.601580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427399 (E_RNA) where: Base-Base interactions energy: -365.406 where: short stacking energy: -134.814 Base-Backbone interact. energy: 1.522 local terms energy: -137.543734 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -469.296567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.296567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.035761 (E_RNA) where: Base-Base interactions energy: -331.706 where: short stacking energy: -116.942 Base-Backbone interact. energy: -0.021 local terms energy: -139.309362 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -37.167 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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -464.680462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.680462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.462835 (E_RNA) where: Base-Base interactions energy: -333.238 where: short stacking energy: -118.251 Base-Backbone interact. energy: 1.249 local terms energy: -138.474589 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -449.367905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.367905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.677594 (E_RNA) where: Base-Base interactions energy: -327.574 where: short stacking energy: -122.054 Base-Backbone interact. energy: 0.165 local terms energy: -128.268484 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -345.374304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.374304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.749961 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -93.619 Base-Backbone interact. energy: -0.788 local terms energy: -104.214036 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -20.525 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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -562.548860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742011 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.004 local terms energy: -156.662515 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.233 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -562.119294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.119294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.503981 (E_RNA) where: Base-Base interactions energy: -398.754 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.239 local terms energy: -163.510966 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.324 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: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -560.307311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.307311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353684 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.002 local terms energy: -153.291126 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.846 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: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -502.130932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.130932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.495281 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -135.046 Base-Backbone interact. energy: -1.080 local terms energy: -135.752938 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -36.446 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -540.265528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.265528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.370821 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.002 local terms energy: -149.628873 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.611 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -491.804702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.804702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.058512 (E_RNA) where: Base-Base interactions energy: -366.170 where: short stacking energy: -135.715 Base-Backbone interact. energy: 0.811 local terms energy: -128.699651 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -480.851402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.851402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.080353 (E_RNA) where: Base-Base interactions energy: -342.334 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.820 local terms energy: -139.926033 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -475.103576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.103576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.014169 (E_RNA) where: Base-Base interactions energy: -353.773 where: short stacking energy: -133.242 Base-Backbone interact. energy: 0.461 local terms energy: -126.702483 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -400.353247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.353247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.001694 (E_RNA) where: Base-Base interactions energy: -286.591 where: short stacking energy: -94.325 Base-Backbone interact. energy: -1.357 local terms energy: -115.053104 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -361.449892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.449892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.581146 (E_RNA) where: Base-Base interactions energy: -277.120 where: short stacking energy: -86.439 Base-Backbone interact. energy: -0.428 local terms energy: -93.032900 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -569.076758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.381557 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.124 local terms energy: -163.951053 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -49.689 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -557.798306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.225693 (E_RNA) where: Base-Base interactions energy: -396.764 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.001 local terms energy: -161.460941 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.857 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: 82 Temperature: 1.000000 Total energy: -559.829441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.829441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390989 (E_RNA) where: Base-Base interactions energy: -396.687 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.001 local terms energy: -163.702476 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -51.771 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -513.259670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.259670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.543002 (E_RNA) where: Base-Base interactions energy: -361.368 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.673 local terms energy: -154.501867 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -544.254096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.254096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.069382 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.591 local terms energy: -156.305196 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -47.530 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: 82 Temperature: 1.150000 Total energy: -494.367469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.367469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.398156 (E_RNA) where: Base-Base interactions energy: -373.287 where: short stacking energy: -139.335 Base-Backbone interact. energy: 0.589 local terms energy: -122.700028 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -478.266279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.266279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.793227 (E_RNA) where: Base-Base interactions energy: -351.917 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.463 local terms energy: -129.413362 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -461.299561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.299561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.338079 (E_RNA) where: Base-Base interactions energy: -340.775 where: short stacking energy: -126.367 Base-Backbone interact. energy: 0.132 local terms energy: -124.695198 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -417.237444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.237444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.715820 (E_RNA) where: Base-Base interactions energy: -308.082 where: short stacking energy: -107.329 Base-Backbone interact. energy: -1.817 local terms energy: -112.817482 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -366.371266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.371266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.005159 (E_RNA) where: Base-Base interactions energy: -281.798 where: short stacking energy: -99.914 Base-Backbone interact. energy: 0.179 local terms energy: -101.385689 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 16.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -573.577735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.892135 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.240 local terms energy: -171.256237 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -51.630 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -570.472381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595810 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.001 local terms energy: -166.833293 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.160 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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -557.047095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.047095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.001815 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.126 local terms energy: -158.645866 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -50.855 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: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -553.879884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034079 (E_RNA) where: Base-Base interactions energy: -398.006 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.001 local terms energy: -156.026932 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -47.310 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -505.421206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.421206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.036918 (E_RNA) where: Base-Base interactions energy: -364.451 where: short stacking energy: -128.756 Base-Backbone interact. energy: 1.511 local terms energy: -143.096928 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -492.516358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.516358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.860726 (E_RNA) where: Base-Base interactions energy: -359.610 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.319 local terms energy: -133.930957 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -478.274992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.274992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.875649 (E_RNA) where: Base-Base interactions energy: -347.786 where: short stacking energy: -131.604 Base-Backbone interact. energy: -1.154 local terms energy: -130.935526 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -476.796796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.796796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.881254 (E_RNA) where: Base-Base interactions energy: -346.973 where: short stacking energy: -130.686 Base-Backbone interact. energy: -1.034 local terms energy: -133.873958 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -443.938191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.938191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.476024 (E_RNA) where: Base-Base interactions energy: -325.666 where: short stacking energy: -111.648 Base-Backbone interact. energy: -0.653 local terms energy: -123.225619 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -363.285745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.285745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.165351 (E_RNA) where: Base-Base interactions energy: -267.992 where: short stacking energy: -89.676 Base-Backbone interact. energy: 2.539 local terms energy: -104.712449 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -27.961 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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -574.667430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.667430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.849708 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.575 local terms energy: -165.065154 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.375 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -561.605961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.605961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212815 (E_RNA) where: Base-Base interactions energy: -396.828 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.587 local terms energy: -164.797943 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -559.013567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.013567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.324685 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.001 local terms energy: -155.225932 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.728 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: 84 Temperature: 1.050000 Total energy: -543.688740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.688740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.582330 (E_RNA) where: Base-Base interactions energy: -396.812 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.003 local terms energy: -147.767768 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -505.747372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.747372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.650039 (E_RNA) where: Base-Base interactions energy: -372.808 where: short stacking energy: -135.188 Base-Backbone interact. energy: 0.100 local terms energy: -137.942545 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 4.903 (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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -501.680288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.680288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.217873 (E_RNA) where: Base-Base interactions energy: -365.833 where: short stacking energy: -129.521 Base-Backbone interact. energy: 0.387 local terms energy: -139.771863 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -482.472136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.472136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.777036 (E_RNA) where: Base-Base interactions energy: -352.275 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.425 local terms energy: -132.077472 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -479.229247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.229247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.430616 (E_RNA) where: Base-Base interactions energy: -346.722 where: short stacking energy: -123.940 Base-Backbone interact. energy: 1.616 local terms energy: -140.324725 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -430.042090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.042090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.472351 (E_RNA) where: Base-Base interactions energy: -315.265 where: short stacking energy: -113.695 Base-Backbone interact. energy: 0.115 local terms energy: -116.322025 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -35.718 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -343.029666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.029666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.038094 (E_RNA) where: Base-Base interactions energy: -260.349 where: short stacking energy: -88.336 Base-Backbone interact. energy: -1.076 local terms energy: -93.613230 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -576.493173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.493173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.777220 (E_RNA) where: Base-Base interactions energy: -409.628 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.041 local terms energy: -167.108570 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.802 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -561.685634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305630 (E_RNA) where: Base-Base interactions energy: -401.695 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.007 local terms energy: -160.644945 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.620 (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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -559.055544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.296784 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.045 local terms energy: -156.171595 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -544.957246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.957246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.353337 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.013 local terms energy: -145.341395 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.396 (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: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -489.615164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.615164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.535303 (E_RNA) where: Base-Base interactions energy: -354.538 where: short stacking energy: -129.509 Base-Backbone interact. energy: 1.167 local terms energy: -138.163355 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -484.162836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.162836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.011441 (E_RNA) where: Base-Base interactions energy: -360.976 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.616 local terms energy: -123.420041 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -486.712174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.712174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.292293 (E_RNA) where: Base-Base interactions energy: -352.218 where: short stacking energy: -125.889 Base-Backbone interact. energy: -0.067 local terms energy: -138.007695 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -39.247 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -480.520987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.520987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.040114 (E_RNA) where: Base-Base interactions energy: -359.869 where: short stacking energy: -127.509 Base-Backbone interact. energy: -1.077 local terms energy: -120.094690 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -36.823 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: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -452.525701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.525701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.662731 (E_RNA) where: Base-Base interactions energy: -333.884 where: short stacking energy: -116.907 Base-Backbone interact. energy: 1.108 local terms energy: -125.886259 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -379.458299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.458299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.154339 (E_RNA) where: Base-Base interactions energy: -282.988 where: short stacking energy: -92.144 Base-Backbone interact. energy: 3.964 local terms energy: -108.130369 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 7.696 (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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -571.723775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.723775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.004093 (E_RNA) where: Base-Base interactions energy: -404.124 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.001 local terms energy: -169.019331 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -566.260181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.513070 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.006 local terms energy: -162.277639 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -560.014866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.014866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179986 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.001 local terms energy: -157.757141 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.944 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -552.500127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.500127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.112331 (E_RNA) where: Base-Base interactions energy: -394.534 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.007 local terms energy: -159.271617 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -511.429929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.429929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.525410 (E_RNA) where: Base-Base interactions energy: -366.502 where: short stacking energy: -134.151 Base-Backbone interact. energy: -1.111 local terms energy: -144.911547 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -40.249 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: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -483.279636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.279636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.355579 (E_RNA) where: Base-Base interactions energy: -354.090 where: short stacking energy: -130.703 Base-Backbone interact. energy: 2.505 local terms energy: -134.770525 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 3.076 (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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -486.590336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.590336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.908640 (E_RNA) where: Base-Base interactions energy: -346.337 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.870 local terms energy: -140.701428 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -41.659 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -467.217706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.217706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.063681 (E_RNA) where: Base-Base interactions energy: -336.958 where: short stacking energy: -117.602 Base-Backbone interact. energy: -0.151 local terms energy: -131.954242 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -452.283730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.283730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.176037 (E_RNA) where: Base-Base interactions energy: -326.468 where: short stacking energy: -111.432 Base-Backbone interact. energy: 2.547 local terms energy: -132.255102 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -42.563 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -365.192787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.192787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.481746 (E_RNA) where: Base-Base interactions energy: -272.767 where: short stacking energy: -92.956 Base-Backbone interact. energy: 2.101 local terms energy: -103.891236 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -566.069001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.069001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.179084 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.001 local terms energy: -159.344815 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.810 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -571.266018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.266018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522936 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.003 local terms energy: -167.640175 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -51.520 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -556.504795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740016 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.291 local terms energy: -160.336739 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -549.838903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.234137 (E_RNA) where: Base-Base interactions energy: -394.408 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.002 local terms energy: -155.824090 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -46.127 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: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -508.521662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.521662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.946635 (E_RNA) where: Base-Base interactions energy: -365.902 where: short stacking energy: -127.715 Base-Backbone interact. energy: 0.765 local terms energy: -143.809778 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -42.946 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -489.307402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.307402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.985859 (E_RNA) where: Base-Base interactions energy: -364.004 where: short stacking energy: -126.201 Base-Backbone interact. energy: 2.199 local terms energy: -128.181596 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -484.810819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.810819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.297819 (E_RNA) where: Base-Base interactions energy: -341.241 where: short stacking energy: -127.598 Base-Backbone interact. energy: 3.533 local terms energy: -149.590075 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -484.612720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.612720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.804166 (E_RNA) where: Base-Base interactions energy: -354.793 where: short stacking energy: -124.279 Base-Backbone interact. energy: 1.803 local terms energy: -133.342332 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 1.191 (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: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -481.588950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.588950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.539035 (E_RNA) where: Base-Base interactions energy: -357.196 where: short stacking energy: -131.503 Base-Backbone interact. energy: -1.244 local terms energy: -128.098990 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 4.950 (S_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: 87 Temperature: 1.350000 Total energy: -344.350191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.350191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.182751 (E_RNA) where: Base-Base interactions energy: -240.851 where: short stacking energy: -93.963 Base-Backbone interact. energy: -0.661 local terms energy: -113.682344 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -567.506160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.506160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.169045 (E_RNA) where: Base-Base interactions energy: -393.618 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.017 local terms energy: -174.533859 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -52.763 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -569.398877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.398877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.546966 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.001 local terms energy: -172.729152 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -51.062 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -568.514398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.514398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891590 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.001 local terms energy: -172.848057 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -543.835661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.835661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.204059 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.001 local terms energy: -153.612778 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.900 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -497.907896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.907896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.114572 (E_RNA) where: Base-Base interactions energy: -365.252 where: short stacking energy: -133.630 Base-Backbone interact. energy: 0.088 local terms energy: -133.950460 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -489.496768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.496768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.571514 (E_RNA) where: Base-Base interactions energy: -360.644 where: short stacking energy: -136.327 Base-Backbone interact. energy: -0.647 local terms energy: -130.280312 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -40.798 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: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -492.212421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.212421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.574315 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -124.192 Base-Backbone interact. energy: 2.015 local terms energy: -133.258977 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -39.058 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -470.604708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.604708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.222200 (E_RNA) where: Base-Base interactions energy: -338.343 where: short stacking energy: -117.483 Base-Backbone interact. energy: 0.849 local terms energy: -135.728330 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -454.737675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.737675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.463554 (E_RNA) where: Base-Base interactions energy: -331.663 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.467 local terms energy: -125.332914 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -342.779253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.779253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.153814 (E_RNA) where: Base-Base interactions energy: -240.473 where: short stacking energy: -94.939 Base-Backbone interact. energy: -0.146 local terms energy: -113.535242 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 11.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -576.671967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.749660 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.002 local terms energy: -166.168345 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -52.078 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -561.476536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.476536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.028639 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.002 local terms energy: -161.082652 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -558.115161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.115161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.302340 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.012 local terms energy: -156.978259 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -51.621 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -544.722654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.722654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.416961 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.001 local terms energy: -154.463494 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -503.016353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.016353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.878648 (E_RNA) where: Base-Base interactions energy: -368.330 where: short stacking energy: -127.316 Base-Backbone interact. energy: 3.429 local terms energy: -141.976786 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -490.458986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.458986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.757581 (E_RNA) where: Base-Base interactions energy: -355.173 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.709 local terms energy: -138.283500 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -483.768878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.768878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.675848 (E_RNA) where: Base-Base interactions energy: -350.757 where: short stacking energy: -121.993 Base-Backbone interact. energy: -0.858 local terms energy: -135.061263 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -459.998922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.998922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.134631 (E_RNA) where: Base-Base interactions energy: -333.989 where: short stacking energy: -127.016 Base-Backbone interact. energy: 0.446 local terms energy: -130.591031 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -474.815504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.815504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.226175 (E_RNA) where: Base-Base interactions energy: -353.562 where: short stacking energy: -129.374 Base-Backbone interact. energy: -0.489 local terms energy: -126.175033 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -327.797097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.797097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.273270 (E_RNA) where: Base-Base interactions energy: -238.256 where: short stacking energy: -73.822 Base-Backbone interact. energy: 0.546 local terms energy: -105.563084 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 15.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -560.619022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.619022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027224 (E_RNA) where: Base-Base interactions energy: -405.981 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.043 local terms energy: -158.828564 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -570.421212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.421212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.018624 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.000 local terms energy: -167.881706 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -51.139 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: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -558.134962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.499902 (E_RNA) where: Base-Base interactions energy: -402.773 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.163 local terms energy: -155.564080 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -50.385 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -548.686523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.686523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.883846 (E_RNA) where: Base-Base interactions energy: -394.351 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.239 local terms energy: -154.294040 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.678 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -499.989127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.989127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.888186 (E_RNA) where: Base-Base interactions energy: -369.227 where: short stacking energy: -132.216 Base-Backbone interact. energy: -2.559 local terms energy: -132.098220 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -489.613553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.613553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.829550 (E_RNA) where: Base-Base interactions energy: -365.604 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.349 local terms energy: -124.876949 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -473.771815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.771815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.860880 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -125.030 Base-Backbone interact. energy: -0.338 local terms energy: -135.492640 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -477.101025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.101025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.836973 (E_RNA) where: Base-Base interactions energy: -346.310 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.154 local terms energy: -132.372554 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -466.312543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.312543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.031087 (E_RNA) where: Base-Base interactions energy: -335.171 where: short stacking energy: -117.412 Base-Backbone interact. energy: 0.951 local terms energy: -135.811143 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -338.931814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.931814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.651099 (E_RNA) where: Base-Base interactions energy: -238.545 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.522 local terms energy: -110.788343 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -565.911152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.911152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.788228 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.001 local terms energy: -164.768730 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -563.000356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385395 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.008 local terms energy: -163.643705 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.385 (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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -563.440509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.440509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.909648 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.001 local terms energy: -162.985399 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.526 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -554.145701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.145701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.442752 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.001 local terms energy: -159.788334 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -502.669583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.669583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.411940 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -135.400 Base-Backbone interact. energy: -1.663 local terms energy: -134.726275 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -508.680683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.680683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.545416 (E_RNA) where: Base-Base interactions energy: -367.478 where: short stacking energy: -132.472 Base-Backbone interact. energy: -1.254 local terms energy: -140.812821 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -479.180754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.180754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.654838 (E_RNA) where: Base-Base interactions energy: -343.424 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.661 local terms energy: -138.570099 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -469.937619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.937619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.692266 (E_RNA) where: Base-Base interactions energy: -350.882 where: short stacking energy: -126.149 Base-Backbone interact. energy: -1.426 local terms energy: -121.384192 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -461.438570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.438570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.194862 (E_RNA) where: Base-Base interactions energy: -344.907 where: short stacking energy: -124.621 Base-Backbone interact. energy: 0.750 local terms energy: -119.037616 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -320.913328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.913328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.393254 (E_RNA) where: Base-Base interactions energy: -237.870 where: short stacking energy: -96.712 Base-Backbone interact. energy: -0.507 local terms energy: -99.340442 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 16.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -563.521903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.521903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.117532 (E_RNA) where: Base-Base interactions energy: -405.972 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.001 local terms energy: -158.891320 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -568.598501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.598501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090373 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.000 local terms energy: -163.781480 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -50.401 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -558.163110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.163110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.916522 (E_RNA) where: Base-Base interactions energy: -393.833 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.001 local terms energy: -165.082089 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -542.274272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.274272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.062337 (E_RNA) where: Base-Base interactions energy: -391.795 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.008 local terms energy: -151.259202 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -501.018358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.018358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.446680 (E_RNA) where: Base-Base interactions energy: -358.921 where: short stacking energy: -128.457 Base-Backbone interact. energy: 0.499 local terms energy: -144.023983 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -489.860307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.860307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.464866 (E_RNA) where: Base-Base interactions energy: -357.165 where: short stacking energy: -129.900 Base-Backbone interact. energy: -2.737 local terms energy: -133.757824 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -483.172780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.172780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.702262 (E_RNA) where: Base-Base interactions energy: -365.409 where: short stacking energy: -128.767 Base-Backbone interact. energy: 0.236 local terms energy: -118.529595 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -40.705 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -477.986671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.986671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.527466 (E_RNA) where: Base-Base interactions energy: -359.098 where: short stacking energy: -127.797 Base-Backbone interact. energy: -1.154 local terms energy: -121.275409 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -463.501919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.501919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.476117 (E_RNA) where: Base-Base interactions energy: -328.915 where: short stacking energy: -119.268 Base-Backbone interact. energy: 0.498 local terms energy: -139.058335 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 3.974 (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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -367.112969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.112969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.504540 (E_RNA) where: Base-Base interactions energy: -259.900 where: short stacking energy: -78.035 Base-Backbone interact. energy: -0.622 local terms energy: -111.981883 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -565.732912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.765374 (E_RNA) where: Base-Base interactions energy: -404.078 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.007 local terms energy: -162.169278 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -564.216527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.216527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828320 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.044 local terms energy: -158.328200 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.179 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: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -555.266541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.266541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423285 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.019 local terms energy: -156.780346 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -50.451 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -552.280978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.280978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.675332 (E_RNA) where: Base-Base interactions energy: -388.756 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.007 local terms energy: -163.911606 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -49.348 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -513.970857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.970857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.653630 (E_RNA) where: Base-Base interactions energy: -370.928 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.107 local terms energy: -144.618619 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -490.388845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.388845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.593276 (E_RNA) where: Base-Base interactions energy: -348.458 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.617 local terms energy: -145.517883 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -498.222266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.222266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.722008 (E_RNA) where: Base-Base interactions energy: -358.075 where: short stacking energy: -124.080 Base-Backbone interact. energy: -1.218 local terms energy: -139.428999 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -41.658 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: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -464.396093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.396093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.689779 (E_RNA) where: Base-Base interactions energy: -338.700 where: short stacking energy: -118.033 Base-Backbone interact. energy: 1.077 local terms energy: -129.067460 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -471.882752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.882752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.334186 (E_RNA) where: Base-Base interactions energy: -346.583 where: short stacking energy: -128.252 Base-Backbone interact. energy: -0.522 local terms energy: -129.228976 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 4.451 (S_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: 93 Temperature: 1.350000 Total energy: -348.082023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.082023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.206793 (E_RNA) where: Base-Base interactions energy: -248.106 where: short stacking energy: -90.844 Base-Backbone interact. energy: 5.928 local terms energy: -113.028874 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -29.898 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: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -569.959997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.959997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.088582 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.001 local terms energy: -162.758256 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -51.559 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -565.926185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053304 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.001 local terms energy: -155.960693 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -50.457 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: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -560.609587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.609587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402159 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.018 local terms energy: -163.395987 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -541.989709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.989709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.325915 (E_RNA) where: Base-Base interactions energy: -389.589 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.005 local terms energy: -152.731810 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.944 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -502.951587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.951587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.526472 (E_RNA) where: Base-Base interactions energy: -372.722 where: short stacking energy: -129.402 Base-Backbone interact. energy: 1.082 local terms energy: -133.885916 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 2.575 (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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -505.064216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.064216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.742265 (E_RNA) where: Base-Base interactions energy: -372.001 where: short stacking energy: -134.755 Base-Backbone interact. energy: 0.270 local terms energy: -134.011073 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -479.815747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.815747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.511721 (E_RNA) where: Base-Base interactions energy: -348.943 where: short stacking energy: -124.341 Base-Backbone interact. energy: 1.177 local terms energy: -132.744987 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -479.560962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.560962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.722063 (E_RNA) where: Base-Base interactions energy: -352.707 where: short stacking energy: -126.967 Base-Backbone interact. energy: 0.570 local terms energy: -129.584505 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -38.126 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -450.215462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.215462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.211939 (E_RNA) where: Base-Base interactions energy: -332.522 where: short stacking energy: -114.837 Base-Backbone interact. energy: 2.669 local terms energy: -124.358770 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 3.996 (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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -358.689759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.689759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.527553 (E_RNA) where: Base-Base interactions energy: -263.383 where: short stacking energy: -99.088 Base-Backbone interact. energy: 0.006 local terms energy: -105.150787 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 9.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -569.610264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.610264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.778551 (E_RNA) where: Base-Base interactions energy: -407.265 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.001 local terms energy: -162.512232 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -50.417 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -561.910790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.910790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.109560 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.001 local terms energy: -158.492807 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.797 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -562.937070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.937070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336436 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.001 local terms energy: -162.192365 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -49.063 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -541.631567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.631567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.872822 (E_RNA) where: Base-Base interactions energy: -388.188 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.049 local terms energy: -153.635460 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -47.304 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -501.210203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.210203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.212554 (E_RNA) where: Base-Base interactions energy: -357.165 where: short stacking energy: -127.753 Base-Backbone interact. energy: -1.195 local terms energy: -143.852531 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -39.039 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -492.265981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.265981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.086620 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.186 local terms energy: -138.394061 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -472.803487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.803487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.297947 (E_RNA) where: Base-Base interactions energy: -336.042 where: short stacking energy: -118.593 Base-Backbone interact. energy: -1.164 local terms energy: -137.092267 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -484.862582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.862582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.335957 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -122.607 Base-Backbone interact. energy: -0.065 local terms energy: -131.159085 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -37.678 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: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -443.781049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.781049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.408874 (E_RNA) where: Base-Base interactions energy: -336.476 where: short stacking energy: -120.224 Base-Backbone interact. energy: 1.517 local terms energy: -112.449732 where: bonds (distance) C4'-P energy: -6.656 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -340.664389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.664389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.057455 (E_RNA) where: Base-Base interactions energy: -245.308 where: short stacking energy: -83.050 Base-Backbone interact. energy: -1.114 local terms energy: -104.635604 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -569.180081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372506 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.000 local terms energy: -157.209440 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -557.714835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.714835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.994129 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -150.524 Base-Backbone interact. energy: -0.019 local terms energy: -153.339404 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -564.614578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.614578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.056945 (E_RNA) where: Base-Base interactions energy: -401.191 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.214 local terms energy: -163.651569 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.485 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -547.373193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.555182 (E_RNA) where: Base-Base interactions energy: -396.063 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.001 local terms energy: -151.491421 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.894 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: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -488.961866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.961866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.728706 (E_RNA) where: Base-Base interactions energy: -351.528 where: short stacking energy: -128.698 Base-Backbone interact. energy: -0.206 local terms energy: -137.995475 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -486.417623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.417623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.598093 (E_RNA) where: Base-Base interactions energy: -351.235 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.101 local terms energy: -138.513204 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -483.335789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.335789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.846334 (E_RNA) where: Base-Base interactions energy: -346.630 where: short stacking energy: -126.600 Base-Backbone interact. energy: -0.733 local terms energy: -136.483329 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -39.318 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: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -474.977528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.977528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.596607 (E_RNA) where: Base-Base interactions energy: -343.759 where: short stacking energy: -117.238 Base-Backbone interact. energy: -0.444 local terms energy: -135.393698 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 4.619 (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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -462.429492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.429492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.838728 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -128.378 Base-Backbone interact. energy: -0.023 local terms energy: -119.872728 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -37.707 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -338.071910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.071910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.521970 (E_RNA) where: Base-Base interactions energy: -251.165 where: short stacking energy: -78.275 Base-Backbone interact. energy: -0.118 local terms energy: -102.205082 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 14.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -563.615165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.615165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.069489 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.000 local terms energy: -152.155660 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -47.868 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: 97 Temperature: 0.950000 Total energy: -566.714669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.714669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.178094 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.001 local terms energy: -161.918846 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -559.036554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.036554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177552 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.159 local terms energy: -156.200169 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -556.287511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.287511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.840283 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.835 local terms energy: -159.017002 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -472.028157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.028157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.168769 (E_RNA) where: Base-Base interactions energy: -330.322 where: short stacking energy: -111.825 Base-Backbone interact. energy: -0.752 local terms energy: -145.094128 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -38.246 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -479.338803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.338803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.261666 (E_RNA) where: Base-Base interactions energy: -347.358 where: short stacking energy: -122.424 Base-Backbone interact. energy: -0.372 local terms energy: -132.531280 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -475.309183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.309183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.624820 (E_RNA) where: Base-Base interactions energy: -356.597 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.179 local terms energy: -122.217511 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -462.361031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.361031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.449777 (E_RNA) where: Base-Base interactions energy: -332.592 where: short stacking energy: -123.064 Base-Backbone interact. energy: 0.857 local terms energy: -133.714899 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -448.924862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.924862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.360726 (E_RNA) where: Base-Base interactions energy: -330.642 where: short stacking energy: -119.300 Base-Backbone interact. energy: 1.266 local terms energy: -123.719595 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -315.205676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.205676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.981926 (E_RNA) where: Base-Base interactions energy: -220.345 where: short stacking energy: -74.796 Base-Backbone interact. energy: -0.029 local terms energy: -107.706666 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 11.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -569.296734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.296734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661484 (E_RNA) where: Base-Base interactions energy: -402.148 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.000 local terms energy: -167.512761 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -49.280 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -567.430208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.430208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458665 (E_RNA) where: Base-Base interactions energy: -402.744 where: short stacking energy: -154.415 Base-Backbone interact. energy: -0.009 local terms energy: -165.144700 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -554.733514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.733514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.321767 (E_RNA) where: Base-Base interactions energy: -395.770 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.151 local terms energy: -159.401434 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.531 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -553.540950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.540950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642315 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.000 local terms energy: -148.347355 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -52.264 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -496.030381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.030381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.440886 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -135.327 Base-Backbone interact. energy: 4.113 local terms energy: -138.510327 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -476.562265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.562265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.566913 (E_RNA) where: Base-Base interactions energy: -353.685 where: short stacking energy: -123.820 Base-Backbone interact. energy: -0.027 local terms energy: -123.854809 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -489.718863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.718863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.824499 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -135.708 Base-Backbone interact. energy: 1.691 local terms energy: -125.568824 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -465.933836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.933836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.611530 (E_RNA) where: Base-Base interactions energy: -339.094 where: short stacking energy: -125.211 Base-Backbone interact. energy: 0.721 local terms energy: -129.238165 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -470.129495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.129495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.690850 (E_RNA) where: Base-Base interactions energy: -337.367 where: short stacking energy: -121.303 Base-Backbone interact. energy: -0.050 local terms energy: -136.273859 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 3.561 (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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -320.362478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.362478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.119659 (E_RNA) where: Base-Base interactions energy: -223.069 where: short stacking energy: -82.982 Base-Backbone interact. energy: -0.206 local terms energy: -109.844764 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 12.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -570.614551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.614551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.885688 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.001 local terms energy: -164.173410 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.499 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -555.481982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.481982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.690948 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.242 local terms energy: -150.749574 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -47.351 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: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -549.329412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795131 (E_RNA) where: Base-Base interactions energy: -387.528 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.240 local terms energy: -162.026761 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -47.187 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: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -558.883701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.883701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.682724 (E_RNA) where: Base-Base interactions energy: -400.980 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.009 local terms energy: -158.693117 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -50.802 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -485.193497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.193497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.770744 (E_RNA) where: Base-Base interactions energy: -346.038 where: short stacking energy: -128.093 Base-Backbone interact. energy: -0.705 local terms energy: -141.027204 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -481.364921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.364921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.964301 (E_RNA) where: Base-Base interactions energy: -342.714 where: short stacking energy: -111.805 Base-Backbone interact. energy: -0.455 local terms energy: -139.795678 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -483.278730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.278730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.945050 (E_RNA) where: Base-Base interactions energy: -361.686 where: short stacking energy: -128.801 Base-Backbone interact. energy: 3.952 local terms energy: -126.210904 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -462.440048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.440048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.317803 (E_RNA) where: Base-Base interactions energy: -348.704 where: short stacking energy: -124.460 Base-Backbone interact. energy: 2.010 local terms energy: -120.552239 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -477.295101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.295101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.113929 (E_RNA) where: Base-Base interactions energy: -354.573 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.996 local terms energy: -124.545622 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -383.102420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.102420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.599329 (E_RNA) where: Base-Base interactions energy: -278.427 where: short stacking energy: -94.768 Base-Backbone interact. energy: 2.560 local terms energy: -114.731885 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -568.814092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.055026 (E_RNA) where: Base-Base interactions energy: -410.367 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.001 local terms energy: -158.686809 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -51.377 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -568.350888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.350888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.568732 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.001 local terms energy: -159.553352 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -49.807 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -555.174795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.174795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.234882 (E_RNA) where: Base-Base interactions energy: -392.550 where: short stacking energy: -150.067 Base-Backbone interact. energy: -0.008 local terms energy: -162.676360 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -51.452 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -552.351652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.825826 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.001 local terms energy: -153.720494 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.114 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: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -499.331184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.331184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.568133 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -124.823 Base-Backbone interact. energy: 0.148 local terms energy: -140.839264 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -40.356 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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -488.214529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.214529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.537289 (E_RNA) where: Base-Base interactions energy: -355.195 where: short stacking energy: -126.225 Base-Backbone interact. energy: 1.124 local terms energy: -136.466056 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 2.323 (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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -478.867505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.867505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.431587 (E_RNA) where: Base-Base interactions energy: -354.879 where: short stacking energy: -126.706 Base-Backbone interact. energy: -0.555 local terms energy: -125.998060 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -489.420443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.420443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.835480 (E_RNA) where: Base-Base interactions energy: -353.175 where: short stacking energy: -126.873 Base-Backbone interact. energy: 3.864 local terms energy: -142.915656 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -455.063728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.063728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.690418 (E_RNA) where: Base-Base interactions energy: -331.028 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.202 local terms energy: -127.460663 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -34.823 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -419.953775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.953775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.608835 (E_RNA) where: Base-Base interactions energy: -310.492 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.434 local terms energy: -113.682351 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -34.816 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -575.205016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342365 (E_RNA) where: Base-Base interactions energy: -409.352 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.001 local terms energy: -165.989933 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -49.803 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -565.191472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377406 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.002 local terms energy: -163.094713 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -550.139729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.139729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.394536 (E_RNA) where: Base-Base interactions energy: -397.465 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.000 local terms energy: -152.928777 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -48.098 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -549.831871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.420695 (E_RNA) where: Base-Base interactions energy: -387.481 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.122 local terms energy: -162.817239 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.976 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: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -502.868285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.868285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.527238 (E_RNA) where: Base-Base interactions energy: -373.081 where: short stacking energy: -127.883 Base-Backbone interact. energy: -0.833 local terms energy: -129.613201 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -486.793687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.793687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.751157 (E_RNA) where: Base-Base interactions energy: -357.423 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.738 local terms energy: -129.589778 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -40.433 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -467.402297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.402297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.699473 (E_RNA) where: Base-Base interactions energy: -348.115 where: short stacking energy: -123.101 Base-Backbone interact. energy: -0.016 local terms energy: -122.568240 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 3.297 (S_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: 101 Temperature: 1.250000 Total energy: -462.712815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.712815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.028458 (E_RNA) where: Base-Base interactions energy: -343.967 where: short stacking energy: -132.759 Base-Backbone interact. energy: -1.131 local terms energy: -122.905963 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -443.677748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.677748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.401559 (E_RNA) where: Base-Base interactions energy: -335.816 where: short stacking energy: -115.906 Base-Backbone interact. energy: -0.967 local terms energy: -112.618678 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 5.724 (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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -399.611360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.611360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.482274 (E_RNA) where: Base-Base interactions energy: -296.824 where: short stacking energy: -101.754 Base-Backbone interact. energy: -0.210 local terms energy: -107.448103 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -563.741628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.837756 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.007 local terms energy: -159.664153 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -51.585 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -568.964693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.964693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216356 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.002 local terms energy: -166.280011 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -52.757 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -562.029947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.029947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.503393 (E_RNA) where: Base-Base interactions energy: -412.099 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.042 local terms energy: -150.362503 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -49.496 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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -545.032430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.032430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.544887 (E_RNA) where: Base-Base interactions energy: -394.800 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.000 local terms energy: -150.744620 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.140 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: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -501.553165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.553165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.544532 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -133.373 Base-Backbone interact. energy: -0.352 local terms energy: -131.315143 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -37.465 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -478.694705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.694705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.976438 (E_RNA) where: Base-Base interactions energy: -332.845 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.499 local terms energy: -146.631620 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -471.223546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.223546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.645201 (E_RNA) where: Base-Base interactions energy: -345.965 where: short stacking energy: -123.005 Base-Backbone interact. energy: -0.394 local terms energy: -127.286627 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -36.364 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -464.560627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.560627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.129093 (E_RNA) where: Base-Base interactions energy: -333.509 where: short stacking energy: -116.099 Base-Backbone interact. energy: 1.394 local terms energy: -133.013952 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -38.809 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: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -461.935937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.935937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.303410 (E_RNA) where: Base-Base interactions energy: -337.451 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.384 local terms energy: -124.468621 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -37.340 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -400.273982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.273982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.194081 (E_RNA) where: Base-Base interactions energy: -301.383 where: short stacking energy: -96.332 Base-Backbone interact. energy: -0.032 local terms energy: -102.778995 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -27.816 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -566.564779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.564779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831033 (E_RNA) where: Base-Base interactions energy: -403.543 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.002 local terms energy: -163.472931 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -567.944260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.944260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.215158 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.001 local terms energy: -159.972914 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -49.914 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: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -554.405431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.405431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.677302 (E_RNA) where: Base-Base interactions energy: -401.772 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.016 local terms energy: -152.889101 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -50.828 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -548.804186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.804186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.338048 (E_RNA) where: Base-Base interactions energy: -392.367 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.575 local terms energy: -156.396446 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -51.406 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -502.504389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.504389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.934251 (E_RNA) where: Base-Base interactions energy: -362.661 where: short stacking energy: -128.396 Base-Backbone interact. energy: 0.117 local terms energy: -140.390214 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -36.039 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: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -470.497035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.497035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.645283 (E_RNA) where: Base-Base interactions energy: -332.657 where: short stacking energy: -129.350 Base-Backbone interact. energy: 0.532 local terms energy: -140.602669 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -475.919217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.919217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.422069 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -129.525 Base-Backbone interact. energy: 0.396 local terms energy: -118.224289 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -35.078 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -476.468765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.468765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.479388 (E_RNA) where: Base-Base interactions energy: -347.558 where: short stacking energy: -121.202 Base-Backbone interact. energy: 0.406 local terms energy: -131.327220 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -446.310629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.310629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.195063 (E_RNA) where: Base-Base interactions energy: -333.673 where: short stacking energy: -115.117 Base-Backbone interact. energy: 1.974 local terms energy: -116.496163 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -404.697079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.697079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.965063 (E_RNA) where: Base-Base interactions energy: -308.975 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.625 local terms energy: -109.365464 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 14.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -572.887692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.887692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.298852 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.238 local terms energy: -171.293161 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -52.838 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -563.001077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082469 (E_RNA) where: Base-Base interactions energy: -403.035 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.156 local terms energy: -159.891530 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.752 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: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -556.893887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.345665 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.001 local terms energy: -150.386586 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -48.164 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: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -558.581916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.581916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.829777 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.042 local terms energy: -161.138426 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -52.019 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -481.260059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.260059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.780145 (E_RNA) where: Base-Base interactions energy: -356.636 where: short stacking energy: -125.020 Base-Backbone interact. energy: 1.107 local terms energy: -126.251193 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -37.088 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: 104 Temperature: 1.150000 Total energy: -469.038314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.038314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.367321 (E_RNA) where: Base-Base interactions energy: -335.465 where: short stacking energy: -117.867 Base-Backbone interact. energy: 0.562 local terms energy: -135.464164 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -473.831188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.831188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.144392 (E_RNA) where: Base-Base interactions energy: -341.259 where: short stacking energy: -118.687 Base-Backbone interact. energy: 0.262 local terms energy: -134.148189 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -464.566195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.566195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.324727 (E_RNA) where: Base-Base interactions energy: -342.256 where: short stacking energy: -122.932 Base-Backbone interact. energy: 0.110 local terms energy: -124.178609 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -471.822508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.822508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.860131 (E_RNA) where: Base-Base interactions energy: -346.877 where: short stacking energy: -114.852 Base-Backbone interact. energy: 4.149 local terms energy: -130.132625 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -36.132 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -382.683737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.683737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.518778 (E_RNA) where: Base-Base interactions energy: -277.877 where: short stacking energy: -104.082 Base-Backbone interact. energy: 2.347 local terms energy: -116.988772 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 9.835 (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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -565.560676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.560676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.072294 (E_RNA) where: Base-Base interactions energy: -408.882 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.001 local terms energy: -157.189756 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.982 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -561.375020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686957 (E_RNA) where: Base-Base interactions energy: -402.682 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.007 local terms energy: -158.997995 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.458 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: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -552.360927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013083 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.020 local terms energy: -155.335571 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -552.851876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.851876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.083570 (E_RNA) where: Base-Base interactions energy: -395.257 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.010 local terms energy: -157.815646 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.744 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -506.229276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.828392 (E_RNA) where: Base-Base interactions energy: -371.641 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.438 local terms energy: -134.749293 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -42.954 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -491.660762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.660762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.410098 (E_RNA) where: Base-Base interactions energy: -349.564 where: short stacking energy: -129.401 Base-Backbone interact. energy: -0.617 local terms energy: -143.228343 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -39.401 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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -462.902187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.902187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.175189 (E_RNA) where: Base-Base interactions energy: -330.988 where: short stacking energy: -119.392 Base-Backbone interact. energy: 1.561 local terms energy: -138.747944 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -477.171335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.171335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025382 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -122.945 Base-Backbone interact. energy: -1.218 local terms energy: -126.489927 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -459.388115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.388115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.246316 (E_RNA) where: Base-Base interactions energy: -340.016 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.541 local terms energy: -119.689281 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -38.447 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -386.017018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.017018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.931930 (E_RNA) where: Base-Base interactions energy: -278.911 where: short stacking energy: -96.808 Base-Backbone interact. energy: 1.303 local terms energy: -119.324652 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 10.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -562.024546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.024546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.412524 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.004 local terms energy: -162.569444 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.697 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: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -567.355810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.442259 (E_RNA) where: Base-Base interactions energy: -409.487 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.005 local terms energy: -157.950129 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -49.658 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: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -554.345823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.345823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.668382 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.004 local terms energy: -156.051866 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -558.679692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.679692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.461217 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.001 local terms energy: -151.750789 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -497.311283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.311283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.051854 (E_RNA) where: Base-Base interactions energy: -356.694 where: short stacking energy: -126.759 Base-Backbone interact. energy: 0.795 local terms energy: -142.152831 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -38.312 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -484.904890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.904890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.014398 (E_RNA) where: Base-Base interactions energy: -346.697 where: short stacking energy: -125.976 Base-Backbone interact. energy: 0.974 local terms energy: -143.291544 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -485.972840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.972840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.712565 (E_RNA) where: Base-Base interactions energy: -344.571 where: short stacking energy: -123.650 Base-Backbone interact. energy: 0.086 local terms energy: -146.227564 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -454.249304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.249304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.357471 (E_RNA) where: Base-Base interactions energy: -314.724 where: short stacking energy: -113.782 Base-Backbone interact. energy: 0.835 local terms energy: -142.897402 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -439.973316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.973316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.866334 (E_RNA) where: Base-Base interactions energy: -324.393 where: short stacking energy: -116.297 Base-Backbone interact. energy: 1.719 local terms energy: -120.193167 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -36.378 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -388.145955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.145955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.813340 (E_RNA) where: Base-Base interactions energy: -275.117 where: short stacking energy: -98.127 Base-Backbone interact. energy: 0.142 local terms energy: -118.838000 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -560.216340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.216340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.675913 (E_RNA) where: Base-Base interactions energy: -402.379 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.190 local terms energy: -158.107018 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -45.784 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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -568.269584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.269584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478747 (E_RNA) where: Base-Base interactions energy: -411.776 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.003 local terms energy: -156.700027 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -52.722 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: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -553.006549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.161612 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.001 local terms energy: -153.887761 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -48.951 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: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -558.779508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.779508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156439 (E_RNA) where: Base-Base interactions energy: -397.216 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.314 local terms energy: -161.626811 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.188 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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -491.447469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.447469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.848228 (E_RNA) where: Base-Base interactions energy: -356.158 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.500 local terms energy: -137.190280 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -487.068740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.068740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.971280 (E_RNA) where: Base-Base interactions energy: -354.407 where: short stacking energy: -124.154 Base-Backbone interact. energy: -0.335 local terms energy: -136.229150 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -467.980285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.980285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.774046 (E_RNA) where: Base-Base interactions energy: -347.677 where: short stacking energy: -122.209 Base-Backbone interact. energy: 2.602 local terms energy: -128.698937 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 5.794 (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: 107 Temperature: 1.250000 Total energy: -482.142998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.142998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.195107 (E_RNA) where: Base-Base interactions energy: -344.415 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.192 local terms energy: -138.589037 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -459.168517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.168517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.822689 (E_RNA) where: Base-Base interactions energy: -332.348 where: short stacking energy: -117.702 Base-Backbone interact. energy: 0.784 local terms energy: -130.259064 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -392.325549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.325549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.178140 (E_RNA) where: Base-Base interactions energy: -275.623 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.152 local terms energy: -130.403252 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 13.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -572.524829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.524829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752727 (E_RNA) where: Base-Base interactions energy: -407.179 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.072 local terms energy: -165.501541 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -53.152 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -558.774562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.774562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.274048 (E_RNA) where: Base-Base interactions energy: -404.124 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.010 local terms energy: -155.139688 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -48.759 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -564.257733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.257733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557297 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.003 local terms energy: -162.333444 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -47.129 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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -550.998054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773635 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.001 local terms energy: -161.237609 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -489.692630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.692630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.463866 (E_RNA) where: Base-Base interactions energy: -357.405 where: short stacking energy: -133.344 Base-Backbone interact. energy: -0.740 local terms energy: -137.318455 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -507.112997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.112997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.174600 (E_RNA) where: Base-Base interactions energy: -369.664 where: short stacking energy: -133.030 Base-Backbone interact. energy: -1.504 local terms energy: -137.006071 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.940 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: -481.731753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.731753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.582971 (E_RNA) where: Base-Base interactions energy: -346.625 where: short stacking energy: -126.189 Base-Backbone interact. energy: -0.140 local terms energy: -136.818136 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -459.838694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.942156 (E_RNA) where: Base-Base interactions energy: -340.110 where: short stacking energy: -123.962 Base-Backbone interact. energy: 0.480 local terms energy: -124.311626 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -38.849 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: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -462.196025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.196025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.681886 (E_RNA) where: Base-Base interactions energy: -329.071 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.284 local terms energy: -135.327305 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -381.174467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.174467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.104813 (E_RNA) where: Base-Base interactions energy: -284.284 where: short stacking energy: -93.253 Base-Backbone interact. energy: 0.385 local terms energy: -107.204907 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 9.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -566.277620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.277620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482390 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.176 local terms energy: -165.783366 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -52.253 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -557.215392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.215392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.464506 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.000 local terms energy: -152.617532 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -548.108188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578730 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.008 local terms energy: -156.085804 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.584 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -551.709794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.709794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.227935 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.001 local terms energy: -156.357475 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -48.253 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -492.153798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.153798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.741567 (E_RNA) where: Base-Base interactions energy: -349.929 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.893 local terms energy: -145.384246 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -492.992624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.992624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.534130 (E_RNA) where: Base-Base interactions energy: -351.502 where: short stacking energy: -128.436 Base-Backbone interact. energy: -1.981 local terms energy: -141.050759 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -469.284841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.284841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.229019 (E_RNA) where: Base-Base interactions energy: -355.440 where: short stacking energy: -130.531 Base-Backbone interact. energy: -0.445 local terms energy: -115.343737 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -487.423036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.423036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.496497 (E_RNA) where: Base-Base interactions energy: -346.046 where: short stacking energy: -126.673 Base-Backbone interact. energy: -0.099 local terms energy: -143.350943 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -460.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.970242 (E_RNA) where: Base-Base interactions energy: -340.794 where: short stacking energy: -123.606 Base-Backbone interact. energy: 0.338 local terms energy: -129.515088 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -379.491082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.491082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.409760 (E_RNA) where: Base-Base interactions energy: -273.570 where: short stacking energy: -100.014 Base-Backbone interact. energy: 3.625 local terms energy: -115.464342 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -20.855 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -575.489688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.489688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668273 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.123 local terms energy: -168.242423 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.504 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -572.275069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.538888 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.002 local terms energy: -165.466292 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.762 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -547.115936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.115936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.670882 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.043 local terms energy: -154.478033 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -548.447621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.447621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.902629 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.127 local terms energy: -153.934416 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -497.520755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.520755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.843674 (E_RNA) where: Base-Base interactions energy: -362.128 where: short stacking energy: -129.803 Base-Backbone interact. energy: 0.736 local terms energy: -139.451611 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -471.387647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.387647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.835460 (E_RNA) where: Base-Base interactions energy: -352.539 where: short stacking energy: -127.388 Base-Backbone interact. energy: -0.126 local terms energy: -121.170291 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -481.763191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.763191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.032459 (E_RNA) where: Base-Base interactions energy: -350.820 where: short stacking energy: -125.100 Base-Backbone interact. energy: -1.047 local terms energy: -135.164960 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -459.632446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.632446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.365472 (E_RNA) where: Base-Base interactions energy: -339.827 where: short stacking energy: -118.462 Base-Backbone interact. energy: 0.282 local terms energy: -121.820864 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -450.981615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.981615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.541041 (E_RNA) where: Base-Base interactions energy: -323.303 where: short stacking energy: -116.671 Base-Backbone interact. energy: 1.480 local terms energy: -131.718074 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -393.399649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.399649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.200489 (E_RNA) where: Base-Base interactions energy: -300.792 where: short stacking energy: -108.150 Base-Backbone interact. energy: 1.633 local terms energy: -101.041577 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 6.801 (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: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -567.325030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.325030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.675464 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.000 local terms energy: -165.039557 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -50.109 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: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -562.086047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.086047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.423489 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.002 local terms energy: -160.373534 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -46.838 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -559.006627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.601489 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.158 local terms energy: -157.372535 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -47.322 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -549.211070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.211070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377146 (E_RNA) where: Base-Base interactions energy: -394.375 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.001 local terms energy: -155.026146 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -512.880031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.880031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.384474 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -134.302 Base-Backbone interact. energy: -1.033 local terms energy: -138.490997 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -473.269511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.269511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.643143 (E_RNA) where: Base-Base interactions energy: -350.982 where: short stacking energy: -128.436 Base-Backbone interact. energy: 0.779 local terms energy: -126.440269 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -488.488027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.488027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.319501 (E_RNA) where: Base-Base interactions energy: -351.387 where: short stacking energy: -124.551 Base-Backbone interact. energy: 0.675 local terms energy: -140.607107 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -472.239085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.004567 (E_RNA) where: Base-Base interactions energy: -349.981 where: short stacking energy: -124.226 Base-Backbone interact. energy: -0.277 local terms energy: -126.746497 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -446.039851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.039851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.286144 (E_RNA) where: Base-Base interactions energy: -327.163 where: short stacking energy: -122.279 Base-Backbone interact. energy: 0.345 local terms energy: -121.468273 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -374.066260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.066260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.312236 (E_RNA) where: Base-Base interactions energy: -267.446 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.221 local terms energy: -118.645282 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 12.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -570.396176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.654775 (E_RNA) where: Base-Base interactions energy: -408.243 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.001 local terms energy: -162.410508 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.839 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: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -561.875872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.875872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.860750 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.001 local terms energy: -166.477814 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -568.698057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490472 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.001 local terms energy: -169.198112 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.692 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: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -538.996806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.996806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.807268 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.001 local terms energy: -153.683366 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -487.049887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.049887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.295688 (E_RNA) where: Base-Base interactions energy: -354.186 where: short stacking energy: -130.906 Base-Backbone interact. energy: 0.180 local terms energy: -135.289126 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 2.246 (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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -491.827590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.827590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.987985 (E_RNA) where: Base-Base interactions energy: -366.444 where: short stacking energy: -124.664 Base-Backbone interact. energy: 1.151 local terms energy: -129.694702 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -41.508 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: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -480.765430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.765430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.352015 (E_RNA) where: Base-Base interactions energy: -350.291 where: short stacking energy: -127.934 Base-Backbone interact. energy: -0.903 local terms energy: -130.158223 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -35.799 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: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -470.817934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.817934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.261908 (E_RNA) where: Base-Base interactions energy: -340.961 where: short stacking energy: -124.912 Base-Backbone interact. energy: 0.490 local terms energy: -132.790463 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -38.158 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -383.940013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.940013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.101923 (E_RNA) where: Base-Base interactions energy: -270.962 where: short stacking energy: -96.632 Base-Backbone interact. energy: 0.078 local terms energy: -122.217958 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -448.755297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.755297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.513786 (E_RNA) where: Base-Base interactions energy: -332.849 where: short stacking energy: -119.720 Base-Backbone interact. energy: 1.016 local terms energy: -119.727724 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -569.634384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882003 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.124 local terms energy: -162.949196 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.997 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -565.502088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.658407 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.004 local terms energy: -161.079653 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.945 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -558.742714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.742714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260654 (E_RNA) where: Base-Base interactions energy: -403.464 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.362 local terms energy: -155.435342 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -51.396 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -548.560774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.560774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.026686 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.007 local terms energy: -157.205174 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -48.797 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: 113 Temperature: 1.100000 Total energy: -495.437633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.437633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.685862 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -132.896 Base-Backbone interact. energy: -0.956 local terms energy: -136.674240 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 5.248 (S_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: 113 Temperature: 1.150000 Total energy: -480.265736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.265736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.284315 (E_RNA) where: Base-Base interactions energy: -339.234 where: short stacking energy: -132.225 Base-Backbone interact. energy: -0.286 local terms energy: -145.764361 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -483.515087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.515087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341883 (E_RNA) where: Base-Base interactions energy: -345.410 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.172 local terms energy: -141.760037 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -446.523831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.523831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.932126 (E_RNA) where: Base-Base interactions energy: -332.483 where: short stacking energy: -123.709 Base-Backbone interact. energy: -1.325 local terms energy: -116.123850 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -376.832939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.832939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.553108 (E_RNA) where: Base-Base interactions energy: -281.532 where: short stacking energy: -98.046 Base-Backbone interact. energy: 0.033 local terms energy: -107.054632 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 11.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -413.285587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.285587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.410348 (E_RNA) where: Base-Base interactions energy: -288.764 where: short stacking energy: -106.460 Base-Backbone interact. energy: -0.123 local terms energy: -132.522654 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 8.125 (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: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -571.543181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690390 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.000 local terms energy: -161.988836 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.890 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -562.598260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.598260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.703586 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.023 local terms energy: -159.953259 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -51.155 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -566.740128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.740128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.917354 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.001 local terms energy: -158.323690 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.968 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -545.000694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.000694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.668462 (E_RNA) where: Base-Base interactions energy: -390.288 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.122 local terms energy: -155.258468 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -492.454237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.454237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.197152 (E_RNA) where: Base-Base interactions energy: -342.969 where: short stacking energy: -119.862 Base-Backbone interact. energy: 0.286 local terms energy: -151.513506 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -493.040684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.040684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.840214 (E_RNA) where: Base-Base interactions energy: -353.347 where: short stacking energy: -128.227 Base-Backbone interact. energy: -0.981 local terms energy: -140.511749 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -473.871966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.871966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.274975 (E_RNA) where: Base-Base interactions energy: -348.052 where: short stacking energy: -112.803 Base-Backbone interact. energy: -0.553 local terms energy: -125.670071 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -35.657 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: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -485.252938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.252938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.302048 (E_RNA) where: Base-Base interactions energy: -365.319 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.047 local terms energy: -121.936327 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -44.198 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -453.498473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.498473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.672387 (E_RNA) where: Base-Base interactions energy: -336.561 where: short stacking energy: -127.114 Base-Backbone interact. energy: 1.454 local terms energy: -121.565681 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -349.768690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.768690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.495117 (E_RNA) where: Base-Base interactions energy: -252.832 where: short stacking energy: -87.016 Base-Backbone interact. energy: 0.668 local terms energy: -112.331325 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 14.726 (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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -567.259574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.259574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354883 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.003 local terms energy: -161.010112 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -52.276 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: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -567.037166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.037166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.424400 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.000 local terms energy: -170.088998 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.768 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -567.395934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814756 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.002 local terms energy: -162.650938 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -48.494 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -553.690312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.690312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.394230 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.001 local terms energy: -155.178698 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.739 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -487.743185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.743185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.884116 (E_RNA) where: Base-Base interactions energy: -347.492 where: short stacking energy: -126.953 Base-Backbone interact. energy: 0.128 local terms energy: -141.520107 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -39.247 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -490.074570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.074570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.303660 (E_RNA) where: Base-Base interactions energy: -364.559 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.259 local terms energy: -129.485604 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -476.344503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.344503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.683742 (E_RNA) where: Base-Base interactions energy: -336.887 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.955 local terms energy: -139.842107 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -37.513 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -522.500700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.500700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.186736 (E_RNA) where: Base-Base interactions energy: -381.371 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.011 local terms energy: -141.805585 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -46.719 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -448.820001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.820001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.755739 (E_RNA) where: Base-Base interactions energy: -315.963 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.022 local terms energy: -135.770642 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -39.041 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -365.661020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.661020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.945111 (E_RNA) where: Base-Base interactions energy: -283.601 where: short stacking energy: -98.228 Base-Backbone interact. energy: -0.921 local terms energy: -87.423102 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -565.555480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.555480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165014 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.003 local terms energy: -162.059717 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -560.236151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.236151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.375098 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.001 local terms energy: -152.286029 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -561.322396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.586608 (E_RNA) where: Base-Base interactions energy: -405.536 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.011 local terms energy: -156.038866 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -558.712974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.712974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986148 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.000 local terms energy: -154.915215 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.429 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -488.807086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.807086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.406218 (E_RNA) where: Base-Base interactions energy: -360.858 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.117 local terms energy: -128.431327 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -39.299 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -475.896753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.896753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.954606 (E_RNA) where: Base-Base interactions energy: -340.938 where: short stacking energy: -118.405 Base-Backbone interact. energy: -1.138 local terms energy: -135.878480 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -35.112 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -529.626812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.626812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.225658 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -143.354 Base-Backbone interact. energy: 4.207 local terms energy: -147.084252 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.491 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -467.726432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.726432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.514528 (E_RNA) where: Base-Base interactions energy: -340.296 where: short stacking energy: -122.398 Base-Backbone interact. energy: 2.313 local terms energy: -132.531947 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -492.319519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.319519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.221313 (E_RNA) where: Base-Base interactions energy: -365.336 where: short stacking energy: -136.326 Base-Backbone interact. energy: -0.001 local terms energy: -127.884789 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -363.577189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.577189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.605382 (E_RNA) where: Base-Base interactions energy: -258.118 where: short stacking energy: -86.537 Base-Backbone interact. energy: -0.607 local terms energy: -117.880239 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 13.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -565.191436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328134 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.003 local terms energy: -163.708615 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.840 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: 117 Temperature: 0.950000 Total energy: -563.777830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.777830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.222917 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.018 local terms energy: -158.369358 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.808 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: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -555.873557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.873557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149744 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.076 local terms energy: -153.520709 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -49.199 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -548.534568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.220550 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.533 local terms energy: -152.516548 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -47.615 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: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -509.931171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.931171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.036120 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -129.340 Base-Backbone interact. energy: 1.844 local terms energy: -147.810577 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -40.662 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: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -542.540206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.540206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.725638 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.014 local terms energy: -150.896982 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.267 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -490.048598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.048598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.205225 (E_RNA) where: Base-Base interactions energy: -359.081 where: short stacking energy: -133.547 Base-Backbone interact. energy: -1.178 local terms energy: -132.946353 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -38.148 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: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -509.412382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.412382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.322085 (E_RNA) where: Base-Base interactions energy: -376.027 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.003 local terms energy: -134.292335 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -457.946889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.946889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.987607 (E_RNA) where: Base-Base interactions energy: -340.069 where: short stacking energy: -127.375 Base-Backbone interact. energy: 1.920 local terms energy: -121.838521 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -36.199 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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -367.225938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.225938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.024055 (E_RNA) where: Base-Base interactions energy: -271.967 where: short stacking energy: -78.373 Base-Backbone interact. energy: -0.106 local terms energy: -108.950698 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 13.798 (S_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: 118 Temperature: 0.900000 Total energy: -574.609449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.609449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.974127 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.003 local terms energy: -162.298081 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.479 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -559.116960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.116960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277624 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.000 local terms energy: -159.772820 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.693 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: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -554.679539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.679539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.096062 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.004 local terms energy: -154.293219 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -545.114427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.114427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.563797 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.002 local terms energy: -150.926945 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.701 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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -546.214393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.214393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.578655 (E_RNA) where: Base-Base interactions energy: -403.773 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.001 local terms energy: -142.804540 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -50.717 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -503.978782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.978782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.492939 (E_RNA) where: Base-Base interactions energy: -365.413 where: short stacking energy: -139.292 Base-Backbone interact. energy: 0.110 local terms energy: -139.189913 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -39.843 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: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -536.531515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.531515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.122555 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.001 local terms energy: -144.291264 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -471.480013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.480013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.236233 (E_RNA) where: Base-Base interactions energy: -350.209 where: short stacking energy: -129.638 Base-Backbone interact. energy: 2.630 local terms energy: -125.657605 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -464.860433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.860433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.332955 (E_RNA) where: Base-Base interactions energy: -329.804 where: short stacking energy: -118.005 Base-Backbone interact. energy: -0.948 local terms energy: -138.580905 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -38.591 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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -387.445672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.445672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.332906 (E_RNA) where: Base-Base interactions energy: -282.784 where: short stacking energy: -83.539 Base-Backbone interact. energy: -0.839 local terms energy: -115.709871 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 11.887 (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: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -568.771383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.058951 (E_RNA) where: Base-Base interactions energy: -409.252 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.000 local terms energy: -159.806673 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -50.467 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -566.389074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.389074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.526630 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.001 local terms energy: -155.440737 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.385 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -562.350277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.396009 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.000 local terms energy: -156.690729 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -551.303363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.303363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444209 (E_RNA) where: Base-Base interactions energy: -400.389 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.003 local terms energy: -151.052258 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -556.390530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862526 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.043 local terms energy: -147.098395 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -48.766 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -538.297972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.297972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.543953 (E_RNA) where: Base-Base interactions energy: -393.249 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.032 local terms energy: -145.644178 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.246 (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: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -513.850761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.850761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.312324 (E_RNA) where: Base-Base interactions energy: -371.570 where: short stacking energy: -134.693 Base-Backbone interact. energy: -0.055 local terms energy: -142.687873 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -41.739 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -468.795522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.795522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.282612 (E_RNA) where: Base-Base interactions energy: -343.395 where: short stacking energy: -117.029 Base-Backbone interact. energy: -1.197 local terms energy: -124.690231 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -34.496 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: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -474.029221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.029221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.402555 (E_RNA) where: Base-Base interactions energy: -339.259 where: short stacking energy: -126.633 Base-Backbone interact. energy: 0.701 local terms energy: -138.843925 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -370.342078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.342078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.324852 (E_RNA) where: Base-Base interactions energy: -269.715 where: short stacking energy: -90.196 Base-Backbone interact. energy: 0.243 local terms energy: -109.852876 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -574.857165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.857165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223010 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.001 local terms energy: -170.455510 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.473 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: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -557.782006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.782006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257564 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -149.570 Base-Backbone interact. energy: 0.964 local terms energy: -160.610646 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -48.235 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: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -573.757743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.757743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209466 (E_RNA) where: Base-Base interactions energy: -402.849 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.002 local terms energy: -171.359099 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.409 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: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -559.732444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.732444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049338 (E_RNA) where: Base-Base interactions energy: -405.151 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.122 local terms energy: -154.776270 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.046 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -540.899681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.899681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.229736 (E_RNA) where: Base-Base interactions energy: -391.064 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.018 local terms energy: -150.147235 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -49.503 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: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -532.378854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.444331 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.219 local terms energy: -148.341982 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -47.994 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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -493.680337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.123458 (E_RNA) where: Base-Base interactions energy: -363.795 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.041 local terms energy: -130.286991 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -39.970 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -471.682715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.682715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.113373 (E_RNA) where: Base-Base interactions energy: -352.059 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.514 local terms energy: -120.540006 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -38.717 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: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -468.965966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.965966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.380291 (E_RNA) where: Base-Base interactions energy: -336.296 where: short stacking energy: -110.537 Base-Backbone interact. energy: -1.213 local terms energy: -134.871616 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -358.002993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.002993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.117768 (E_RNA) where: Base-Base interactions energy: -266.019 where: short stacking energy: -83.098 Base-Backbone interact. energy: -0.465 local terms energy: -103.633275 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 12.115 (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: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -569.527940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.527940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.719536 (E_RNA) where: Base-Base interactions energy: -407.365 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.043 local terms energy: -162.312103 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -48.072 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: 121 Temperature: 0.950000 Total energy: -575.106045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.106045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.407507 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.009 local terms energy: -168.301921 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -49.750 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: 121 Temperature: 1.000000 Total energy: -551.767695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.767695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281530 (E_RNA) where: Base-Base interactions energy: -391.578 where: short stacking energy: -144.014 Base-Backbone interact. energy: -0.003 local terms energy: -160.701307 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.911 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -568.333939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.114738 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.122 local terms energy: -169.042558 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -547.860136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.860136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.196348 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -145.687 Base-Backbone interact. energy: -0.001 local terms energy: -155.366593 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.336 (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: 121 Temperature: 1.150000 Total energy: -542.816741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.816741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072329 (E_RNA) where: Base-Base interactions energy: -396.942 where: short stacking energy: -148.048 Base-Backbone interact. energy: -0.158 local terms energy: -145.972122 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -47.957 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: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -521.450923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.450923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.158668 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -134.896 Base-Backbone interact. energy: 0.404 local terms energy: -145.282802 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -478.583267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.583267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.665962 (E_RNA) where: Base-Base interactions energy: -360.714 where: short stacking energy: -131.223 Base-Backbone interact. energy: -1.152 local terms energy: -119.800037 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -464.930374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.930374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.268344 (E_RNA) where: Base-Base interactions energy: -327.254 where: short stacking energy: -115.117 Base-Backbone interact. energy: 1.963 local terms energy: -142.978155 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -364.552996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.552996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.460690 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.145 local terms energy: -112.775084 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 10.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -573.240464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.240464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.313008 (E_RNA) where: Base-Base interactions energy: -408.672 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.001 local terms energy: -164.640003 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -53.760 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -558.948345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.266507 (E_RNA) where: Base-Base interactions energy: -401.752 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.002 local terms energy: -157.511916 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -46.268 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -566.800259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.800259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.145709 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.001 local terms energy: -164.532946 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.195 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: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -555.994088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.077429 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.000 local terms energy: -155.241581 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -47.654 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -539.972475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.972475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327073 (E_RNA) where: Base-Base interactions energy: -385.336 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.000 local terms energy: -154.990570 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.897 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: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -536.860145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.860145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.695285 (E_RNA) where: Base-Base interactions energy: -389.902 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.003 local terms energy: -147.790496 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -50.335 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -520.546486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.546486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.812675 (E_RNA) where: Base-Base interactions energy: -373.867 where: short stacking energy: -134.899 Base-Backbone interact. energy: -0.283 local terms energy: -146.663007 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -41.749 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -480.968085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.968085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.530108 (E_RNA) where: Base-Base interactions energy: -342.390 where: short stacking energy: -121.279 Base-Backbone interact. energy: 0.599 local terms energy: -141.739715 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -474.081433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.081433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.068571 (E_RNA) where: Base-Base interactions energy: -349.498 where: short stacking energy: -130.880 Base-Backbone interact. energy: -1.014 local terms energy: -125.556659 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -40.353 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: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -364.135970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.135970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.079823 (E_RNA) where: Base-Base interactions energy: -271.378 where: short stacking energy: -85.699 Base-Backbone interact. energy: -0.277 local terms energy: -103.425265 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -575.407103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.407103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644648 (E_RNA) where: Base-Base interactions energy: -405.661 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.242 local terms energy: -169.741729 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -50.002 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: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -570.114068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.114068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.246029 (E_RNA) where: Base-Base interactions energy: -409.810 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.001 local terms energy: -160.434520 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -53.690 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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -558.083967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.083967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.310369 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.005 local terms energy: -156.829657 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.893 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: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -550.652675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.652675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.012301 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.009 local terms energy: -149.637298 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.139 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -540.014565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.512092 (E_RNA) where: Base-Base interactions energy: -384.028 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.002 local terms energy: -156.482232 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.727 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: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -546.937118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.937118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.614602 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.242 local terms energy: -153.695409 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.568 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -499.323213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.323213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.801519 (E_RNA) where: Base-Base interactions energy: -373.175 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.118 local terms energy: -126.508421 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -472.648815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.648815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.066171 (E_RNA) where: Base-Base interactions energy: -351.606 where: short stacking energy: -127.092 Base-Backbone interact. energy: -0.064 local terms energy: -123.395941 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -470.371572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.371572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.220939 (E_RNA) where: Base-Base interactions energy: -351.171 where: short stacking energy: -122.943 Base-Backbone interact. energy: 0.498 local terms energy: -123.547324 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -36.966 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -345.205933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.205933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.788070 (E_RNA) where: Base-Base interactions energy: -254.108 where: short stacking energy: -83.786 Base-Backbone interact. energy: 0.470 local terms energy: -101.150136 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -578.048102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.379004 (E_RNA) where: Base-Base interactions energy: -407.598 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.001 local terms energy: -170.839091 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -570.028144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.028144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332666 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.001 local terms energy: -161.989856 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -51.655 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: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -556.581630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.581630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782829 (E_RNA) where: Base-Base interactions energy: -409.831 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.290 local terms energy: -147.130191 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -555.496091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.496091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.970730 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.000 local terms energy: -155.047588 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.716 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: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -539.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.647328 (E_RNA) where: Base-Base interactions energy: -391.825 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.002 local terms energy: -147.819923 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.788 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -535.659479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.659479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.104621 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.001 local terms energy: -139.270132 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -48.670 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -503.023133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.023133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.720693 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -141.989 Base-Backbone interact. energy: 0.678 local terms energy: -131.264805 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -41.746 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: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -467.067399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.067399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.563004 (E_RNA) where: Base-Base interactions energy: -348.760 where: short stacking energy: -128.055 Base-Backbone interact. energy: -0.311 local terms energy: -119.491408 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -452.192237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.192237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.173723 (E_RNA) where: Base-Base interactions energy: -339.547 where: short stacking energy: -120.037 Base-Backbone interact. energy: -0.161 local terms energy: -121.466289 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 8.981 (S_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: 124 Temperature: 1.350000 Total energy: -348.313884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.313884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.091220 (E_RNA) where: Base-Base interactions energy: -257.849 where: short stacking energy: -88.641 Base-Backbone interact. energy: 1.798 local terms energy: -102.039462 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -568.305290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679028 (E_RNA) where: Base-Base interactions energy: -407.818 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.000 local terms energy: -160.860754 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -562.675982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.675982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.108179 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.003 local terms energy: -165.438483 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -52.415 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: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -555.941408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.941408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.280662 (E_RNA) where: Base-Base interactions energy: -399.287 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.123 local terms energy: -157.233437 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.339 (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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -560.974503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.974503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232155 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.001 local terms energy: -155.266894 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.398 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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -549.928631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.928631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.086701 (E_RNA) where: Base-Base interactions energy: -396.351 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.020 local terms energy: -153.715556 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.527 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -538.764759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.290079 (E_RNA) where: Base-Base interactions energy: -392.081 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.575 local terms energy: -147.327819 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -504.083538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.532129 (E_RNA) where: Base-Base interactions energy: -362.142 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.036 local terms energy: -142.354112 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -44.806 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -461.778880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.778880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.019423 (E_RNA) where: Base-Base interactions energy: -347.190 where: short stacking energy: -120.533 Base-Backbone interact. energy: 0.406 local terms energy: -117.235780 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -444.258229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.258229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.082689 (E_RNA) where: Base-Base interactions energy: -329.465 where: short stacking energy: -117.155 Base-Backbone interact. energy: 0.574 local terms energy: -119.192088 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 3.824 (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: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -330.423034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.423034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.404862 (E_RNA) where: Base-Base interactions energy: -250.038 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.753 local terms energy: -92.614130 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 12.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -569.622285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.622285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.072104 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.002 local terms energy: -167.117126 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -49.629 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -567.169107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.587578 (E_RNA) where: Base-Base interactions energy: -407.311 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.290 local terms energy: -160.020339 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -556.480444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.480444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792265 (E_RNA) where: Base-Base interactions energy: -400.204 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.003 local terms energy: -156.584529 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -50.036 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -536.406854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.406854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.787200 (E_RNA) where: Base-Base interactions energy: -389.308 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.001 local terms energy: -147.477658 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -44.978 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: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -556.171567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825148 (E_RNA) where: Base-Base interactions energy: -398.555 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.003 local terms energy: -158.267104 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -51.640 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: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -539.695863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.695863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.838208 (E_RNA) where: Base-Base interactions energy: -396.779 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.003 local terms energy: -143.056842 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.097 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -505.680746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.680746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.499551 (E_RNA) where: Base-Base interactions energy: -367.964 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.152 local terms energy: -138.383175 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -463.121632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.121632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.075684 (E_RNA) where: Base-Base interactions energy: -333.721 where: short stacking energy: -120.171 Base-Backbone interact. energy: 5.089 local terms energy: -137.443511 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -450.735608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.735608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.205223 (E_RNA) where: Base-Base interactions energy: -341.657 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.160 local terms energy: -110.388254 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -35.172 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -352.105006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.105006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.075556 (E_RNA) where: Base-Base interactions energy: -254.591 where: short stacking energy: -79.583 Base-Backbone interact. energy: -1.063 local terms energy: -105.421705 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -571.200866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.491115 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.001 local terms energy: -163.155963 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -51.363 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: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -566.725918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.725918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180557 (E_RNA) where: Base-Base interactions energy: -407.292 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.005 local terms energy: -159.883333 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -557.288337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.288337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.807800 (E_RNA) where: Base-Base interactions energy: -393.725 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.001 local terms energy: -164.737209 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -563.271101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.271101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.328197 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.001 local terms energy: -155.578942 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.673 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: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -526.902104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.902104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.897458 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.132 local terms energy: -136.966757 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -532.371628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.371628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.660528 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.017 local terms energy: -146.237171 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -50.424 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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -528.769708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.769708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.628349 (E_RNA) where: Base-Base interactions energy: -371.403 where: short stacking energy: -135.058 Base-Backbone interact. energy: 0.337 local terms energy: -158.561955 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.400 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -458.927515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.927515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.258148 (E_RNA) where: Base-Base interactions energy: -333.303 where: short stacking energy: -125.198 Base-Backbone interact. energy: -0.656 local terms energy: -128.299363 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -455.375030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.375030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.514515 (E_RNA) where: Base-Base interactions energy: -336.177 where: short stacking energy: -119.517 Base-Backbone interact. energy: 1.384 local terms energy: -122.722118 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -301.854759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.854759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.572781 (E_RNA) where: Base-Base interactions energy: -225.820 where: short stacking energy: -74.736 Base-Backbone interact. energy: 0.736 local terms energy: -87.488963 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 10.718 (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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -560.581829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.581829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025328 (E_RNA) where: Base-Base interactions energy: -401.866 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.005 local terms energy: -159.154277 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -49.045 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: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -564.598894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.598894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843702 (E_RNA) where: Base-Base interactions energy: -407.699 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.001 local terms energy: -157.143785 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.946 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: 128 Temperature: 1.000000 Total energy: -556.601152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.601152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618856 (E_RNA) where: Base-Base interactions energy: -393.629 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.001 local terms energy: -163.989023 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -50.741 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: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -547.791757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.329029 (E_RNA) where: Base-Base interactions energy: -387.503 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.172 local terms energy: -162.592888 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -537.308637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.308637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845846 (E_RNA) where: Base-Base interactions energy: -382.727 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.157 local terms energy: -154.962303 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -49.792 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: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -533.989087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.989087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.295022 (E_RNA) where: Base-Base interactions energy: -392.041 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.010 local terms energy: -142.244107 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -46.626 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: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -522.134727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.134727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541199 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.050 local terms energy: -145.462727 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -47.569 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -448.391090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.391090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.456293 (E_RNA) where: Base-Base interactions energy: -323.997 where: short stacking energy: -113.264 Base-Backbone interact. energy: -0.117 local terms energy: -126.342446 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -442.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.784069 (E_RNA) where: Base-Base interactions energy: -326.009 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.031 local terms energy: -120.473202 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -322.472509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.472509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.050728 (E_RNA) where: Base-Base interactions energy: -241.041 where: short stacking energy: -89.608 Base-Backbone interact. energy: 2.349 local terms energy: -100.358450 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 16.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -569.869142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202581 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.004 local terms energy: -159.136598 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -48.921 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: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -565.070229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.070229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.224522 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.281 local terms energy: -155.346664 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.308 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: 129 Temperature: 1.000000 Total energy: -557.338242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.338242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058390 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -145.799 Base-Backbone interact. energy: -0.001 local terms energy: -159.990304 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.154 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: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -542.757719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.237795 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.281 local terms energy: -155.692628 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -533.196599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.581374 (E_RNA) where: Base-Base interactions energy: -375.817 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.011 local terms energy: -158.983171 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -534.352363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.352363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.318321 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.003 local terms energy: -153.159538 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -513.976180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.976180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.188825 (E_RNA) where: Base-Base interactions energy: -386.831 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.004 local terms energy: -128.353851 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -465.951312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.951312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.028867 (E_RNA) where: Base-Base interactions energy: -344.034 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.210 local terms energy: -123.785228 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -439.147994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.147994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.155506 (E_RNA) where: Base-Base interactions energy: -318.076 where: short stacking energy: -105.988 Base-Backbone interact. energy: 2.192 local terms energy: -124.271123 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -36.474 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -320.879389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.879389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.405327 (E_RNA) where: Base-Base interactions energy: -219.252 where: short stacking energy: -68.488 Base-Backbone interact. energy: 1.903 local terms energy: -118.056485 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 14.526 (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: 130 Temperature: 0.900000 Total energy: -572.417275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.417275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.677349 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.043 local terms energy: -166.293684 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.712 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -562.173544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.173544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.496484 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.632 local terms energy: -155.948806 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -52.072 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: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -548.818396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.008941 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.003 local terms energy: -149.980757 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -551.703132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.703132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934938 (E_RNA) where: Base-Base interactions energy: -401.044 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.000 local terms energy: -150.890470 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.294 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -536.321114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.321114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.200967 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -147.558 Base-Backbone interact. energy: -0.215 local terms energy: -148.987915 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -47.307 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -523.639080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.639080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.167846 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -142.029 Base-Backbone interact. energy: -0.307 local terms energy: -144.377489 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -469.706447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.706447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.838535 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -121.832 Base-Backbone interact. energy: 0.554 local terms energy: -115.999734 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -492.105157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.105157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.499707 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -141.005 Base-Backbone interact. energy: 3.705 local terms energy: -134.267395 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -46.155 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -446.165762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.165762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.547808 (E_RNA) where: Base-Base interactions energy: -314.329 where: short stacking energy: -111.214 Base-Backbone interact. energy: 0.396 local terms energy: -134.615216 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -308.839526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.839526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.815404 (E_RNA) where: Base-Base interactions energy: -233.562 where: short stacking energy: -74.821 Base-Backbone interact. energy: 1.199 local terms energy: -87.451701 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 10.976 (S_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: 131 Temperature: 0.900000 Total energy: -572.750787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.750787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159143 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -151.244 Base-Backbone interact. energy: -0.009 local terms energy: -170.445955 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -52.828 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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -553.579931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.579931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.668181 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.004 local terms energy: -153.028030 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -547.558292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.558292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.194356 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.007 local terms energy: -145.818295 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.330 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: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -533.110906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.110906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.230758 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.088 local terms energy: -143.424774 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -47.848 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -544.738049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.738049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.088783 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.124 local terms energy: -148.896457 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -50.281 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -522.784077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.784077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.036729 (E_RNA) where: Base-Base interactions energy: -383.605 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.376 local terms energy: -139.055720 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -47.788 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -467.924525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.924525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.116803 (E_RNA) where: Base-Base interactions energy: -352.490 where: short stacking energy: -128.315 Base-Backbone interact. energy: -0.029 local terms energy: -121.070984 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -496.178347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.178347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104398 (E_RNA) where: Base-Base interactions energy: -351.884 where: short stacking energy: -127.742 Base-Backbone interact. energy: -0.005 local terms energy: -145.215444 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -431.014003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.014003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.791046 (E_RNA) where: Base-Base interactions energy: -320.742 where: short stacking energy: -113.094 Base-Backbone interact. energy: -0.076 local terms energy: -113.973304 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -305.433182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.433182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.632543 (E_RNA) where: Base-Base interactions energy: -218.538 where: short stacking energy: -76.916 Base-Backbone interact. energy: 0.253 local terms energy: -103.347345 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 16.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -557.619782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.619782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068697 (E_RNA) where: Base-Base interactions energy: -406.120 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.004 local terms energy: -152.588675 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -569.865233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.865233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264851 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.843 local terms energy: -165.223931 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -51.636 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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -549.053826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.053826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.610678 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.001 local terms energy: -145.975998 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -46.849 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: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -540.955563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.955563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.521946 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.017 local terms energy: -150.620720 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.127 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -532.745533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.896536 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -149.789 Base-Backbone interact. energy: 0.957 local terms energy: -142.704884 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -543.043458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.043458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.484688 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.001 local terms energy: -146.629895 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -503.342635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.342635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.814775 (E_RNA) where: Base-Base interactions energy: -356.537 where: short stacking energy: -129.575 Base-Backbone interact. energy: -0.571 local terms energy: -146.961386 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -481.085331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.085331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.826188 (E_RNA) where: Base-Base interactions energy: -353.519 where: short stacking energy: -128.510 Base-Backbone interact. energy: -0.273 local terms energy: -132.033881 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -437.235110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.235110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.864611 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.233 local terms energy: -103.828908 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -299.191723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.191723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.953501 (E_RNA) where: Base-Base interactions energy: -214.980 where: short stacking energy: -79.249 Base-Backbone interact. energy: 3.688 local terms energy: -101.661507 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 13.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -563.979184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.142125 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.002 local terms energy: -156.050840 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -565.860378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.860378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.190336 (E_RNA) where: Base-Base interactions energy: -406.014 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.004 local terms energy: -160.175177 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -560.201362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.481479 (E_RNA) where: Base-Base interactions energy: -398.437 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.003 local terms energy: -162.041740 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.183 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -542.787988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.787988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.206544 (E_RNA) where: Base-Base interactions energy: -390.681 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.241 local terms energy: -152.284650 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -51.213 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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -535.228228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.228228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.448264 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -145.917 Base-Backbone interact. energy: -0.211 local terms energy: -143.832496 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -537.396402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.396402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.384281 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.001 local terms energy: -144.772131 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -508.707081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.707081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230818 (E_RNA) where: Base-Base interactions energy: -375.242 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.003 local terms energy: -134.985537 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -43.386 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: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -469.173140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.173140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.736112 (E_RNA) where: Base-Base interactions energy: -344.423 where: short stacking energy: -126.743 Base-Backbone interact. energy: -1.117 local terms energy: -125.196440 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 1.563 (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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -461.450369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.450369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.301082 (E_RNA) where: Base-Base interactions energy: -323.229 where: short stacking energy: -123.014 Base-Backbone interact. energy: -1.201 local terms energy: -140.871105 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -40.790 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: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -312.158882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.158882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.717195 (E_RNA) where: Base-Base interactions energy: -231.090 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.049 local terms energy: -93.577777 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 12.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -571.860867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.860867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.142621 (E_RNA) where: Base-Base interactions energy: -408.170 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.000 local terms energy: -164.419609 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.282 (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: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -563.267208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.267208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416692 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.486 local terms energy: -157.922497 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -563.713489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.713489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052951 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.575 local terms energy: -168.528538 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -51.714 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -546.926454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.926454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.310543 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.017 local terms energy: -148.176644 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -50.876 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -543.919457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.414016 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.000 local terms energy: -147.462289 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.180 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: 134 Temperature: 1.150000 Total energy: -517.418007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.418007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.965635 (E_RNA) where: Base-Base interactions energy: -371.308 where: short stacking energy: -136.492 Base-Backbone interact. energy: -0.686 local terms energy: -145.971640 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -47.884 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: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -473.836884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.836884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.904635 (E_RNA) where: Base-Base interactions energy: -348.093 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.729 local terms energy: -126.082073 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -504.949829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.949829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.398023 (E_RNA) where: Base-Base interactions energy: -376.511 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.003 local terms energy: -128.883872 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -49.064 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -424.975515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.975515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.453780 (E_RNA) where: Base-Base interactions energy: -306.413 where: short stacking energy: -113.332 Base-Backbone interact. energy: -1.511 local terms energy: -124.529280 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -309.463231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.463231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.231087 (E_RNA) where: Base-Base interactions energy: -209.824 where: short stacking energy: -80.120 Base-Backbone interact. energy: 1.373 local terms energy: -108.779992 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -565.870468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.140608 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.000 local terms energy: -167.126594 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.094 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: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -560.602383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.602383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612574 (E_RNA) where: Base-Base interactions energy: -400.569 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.000 local terms energy: -160.043358 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -562.933167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.933167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.399129 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.001 local terms energy: -159.016806 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.384 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: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -549.981725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.981725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.384230 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.002 local terms energy: -157.909764 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -544.328173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.328173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.823799 (E_RNA) where: Base-Base interactions energy: -386.974 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.612 local terms energy: -157.237455 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -50.056 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: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -519.220029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.220029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.217147 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.024 local terms energy: -147.166140 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -475.091778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.091778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.250531 (E_RNA) where: Base-Base interactions energy: -345.467 where: short stacking energy: -125.920 Base-Backbone interact. energy: -0.600 local terms energy: -132.432219 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -517.958018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.958018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.253244 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -137.642 Base-Backbone interact. energy: -0.591 local terms energy: -144.091098 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.297 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: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -427.354218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.354218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.446121 (E_RNA) where: Base-Base interactions energy: -306.499 where: short stacking energy: -101.436 Base-Backbone interact. energy: -1.040 local terms energy: -126.907236 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 7.092 (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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -300.248691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.248691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.922796 (E_RNA) where: Base-Base interactions energy: -226.043 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.528 local terms energy: -89.351694 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 15.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -561.723696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.899313 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.239 local terms energy: -153.755283 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -49.463 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -562.495451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.495451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662180 (E_RNA) where: Base-Base interactions energy: -400.453 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.003 local terms energy: -162.206332 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -47.040 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -559.967925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.967925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612341 (E_RNA) where: Base-Base interactions energy: -398.236 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.244 local terms energy: -162.131718 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -552.494972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.494972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.194375 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.002 local terms energy: -144.263181 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -528.532220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.532220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.954034 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.269 local terms energy: -143.355341 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -530.335749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.335749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.474368 (E_RNA) where: Base-Base interactions energy: -375.134 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.527 local terms energy: -155.812797 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -512.723505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.723505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.090084 (E_RNA) where: Base-Base interactions energy: -376.272 where: short stacking energy: -145.712 Base-Backbone interact. energy: -0.002 local terms energy: -136.816384 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -47.821 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -460.877226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.877226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.513510 (E_RNA) where: Base-Base interactions energy: -338.330 where: short stacking energy: -118.986 Base-Backbone interact. energy: 3.700 local terms energy: -130.883519 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -439.528873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.528873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.023351 (E_RNA) where: Base-Base interactions energy: -321.543 where: short stacking energy: -111.422 Base-Backbone interact. energy: -1.028 local terms energy: -121.452324 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -339.355504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.355504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.351937 (E_RNA) where: Base-Base interactions energy: -257.766 where: short stacking energy: -80.660 Base-Backbone interact. energy: -0.693 local terms energy: -92.893825 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -20.767 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: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -563.381033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.381033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086398 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.108 local terms energy: -156.917245 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -563.501378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.501378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920016 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.004 local terms energy: -160.469738 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -49.280 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -559.249892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.249892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.573534 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.001 local terms energy: -154.943811 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -49.906 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: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -529.325354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.325354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.664770 (E_RNA) where: Base-Base interactions energy: -384.301 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.159 local terms energy: -145.204693 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -556.859396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.859396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012089 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.436 local terms energy: -159.202553 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.554 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: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -525.312568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.312568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.109586 (E_RNA) where: Base-Base interactions energy: -373.298 where: short stacking energy: -140.532 Base-Backbone interact. energy: -0.042 local terms energy: -152.769461 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -46.787 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: 137 Temperature: 1.200000 Total energy: -525.177153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.177153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.494574 (E_RNA) where: Base-Base interactions energy: -376.816 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.004 local terms energy: -148.675221 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -44.731 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -445.746929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.746929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.148904 (E_RNA) where: Base-Base interactions energy: -327.598 where: short stacking energy: -119.488 Base-Backbone interact. energy: -0.460 local terms energy: -122.090886 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -442.195232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.195232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.076901 (E_RNA) where: Base-Base interactions energy: -325.590 where: short stacking energy: -110.919 Base-Backbone interact. energy: -0.496 local terms energy: -118.990844 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -320.467073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.467073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.095898 (E_RNA) where: Base-Base interactions energy: -229.221 where: short stacking energy: -77.962 Base-Backbone interact. energy: -0.691 local terms energy: -107.183507 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 16.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -568.890405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.890405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177643 (E_RNA) where: Base-Base interactions energy: -402.159 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.041 local terms energy: -166.977566 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.940 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: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -556.921940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.921940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.295566 (E_RNA) where: Base-Base interactions energy: -400.580 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.003 local terms energy: -156.792946 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.374 (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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -551.008092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.008092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.419069 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.075 local terms energy: -151.470935 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.358 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -543.167385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.167385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.319341 (E_RNA) where: Base-Base interactions energy: -395.098 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.636 local terms energy: -147.886694 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -542.862045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367495 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.001 local terms energy: -151.104879 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -540.529066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.529066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.914082 (E_RNA) where: Base-Base interactions energy: -393.779 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.001 local terms energy: -147.425950 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -528.565862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.565862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.269946 (E_RNA) where: Base-Base interactions energy: -383.984 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.044 local terms energy: -145.241536 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.171 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: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -454.811665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.811665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.451158 (E_RNA) where: Base-Base interactions energy: -337.484 where: short stacking energy: -108.775 Base-Backbone interact. energy: -0.392 local terms energy: -117.575212 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -418.256725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.256725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.277884 (E_RNA) where: Base-Base interactions energy: -299.954 where: short stacking energy: -111.838 Base-Backbone interact. energy: -0.182 local terms energy: -121.141926 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -34.107 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -330.984180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.984180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.529637 (E_RNA) where: Base-Base interactions energy: -239.404 where: short stacking energy: -84.836 Base-Backbone interact. energy: -0.252 local terms energy: -105.874474 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -568.618962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918650 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.009 local terms energy: -168.876672 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.360 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: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -570.318231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.318231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.795052 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.493 local terms energy: -166.043758 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.079 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: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -555.659311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.659311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.193704 (E_RNA) where: Base-Base interactions energy: -399.569 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.009 local terms energy: -157.099074 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -542.977228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.977228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498025 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.002 local terms energy: -157.478123 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -45.703 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -534.184671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.184671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.495166 (E_RNA) where: Base-Base interactions energy: -392.516 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.186 local terms energy: -141.793659 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -48.530 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -536.143712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.143712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.709671 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.002 local terms energy: -148.372808 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.125 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: 139 Temperature: 1.200000 Total energy: -532.361586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.361586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.851214 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.171 local terms energy: -139.071107 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -51.116 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: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -463.056117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.056117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.770058 (E_RNA) where: Base-Base interactions energy: -330.971 where: short stacking energy: -118.056 Base-Backbone interact. energy: -0.665 local terms energy: -136.133599 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -36.729 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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -440.194974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.194974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.863460 (E_RNA) where: Base-Base interactions energy: -319.944 where: short stacking energy: -115.554 Base-Backbone interact. energy: 1.600 local terms energy: -125.519765 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -32.177 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -306.532027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.532027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.356221 (E_RNA) where: Base-Base interactions energy: -224.782 where: short stacking energy: -69.309 Base-Backbone interact. energy: -1.831 local terms energy: -92.742388 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 12.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -565.366543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.366543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.412102 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.001 local terms energy: -160.022509 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -50.041 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -561.644537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.985153 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.001 local terms energy: -161.703398 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.365 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -554.048989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.048989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101987 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.045 local terms energy: -151.207864 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -551.987697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.987697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.329963 (E_RNA) where: Base-Base interactions energy: -388.971 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.123 local terms energy: -164.409848 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -550.649903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.649903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.267372 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.000 local terms energy: -159.604298 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -51.890 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: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -533.463510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.463510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.152541 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.016 local terms energy: -152.438274 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -531.600459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.600459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.951039 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.216 local terms energy: -147.440344 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.878 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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -451.789362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.789362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.476791 (E_RNA) where: Base-Base interactions energy: -334.969 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.657 local terms energy: -118.850191 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -464.866676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.866676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.498944 (E_RNA) where: Base-Base interactions energy: -332.922 where: short stacking energy: -111.536 Base-Backbone interact. energy: 1.279 local terms energy: -136.855782 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -314.615503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.615503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.969031 (E_RNA) where: Base-Base interactions energy: -232.252 where: short stacking energy: -85.138 Base-Backbone interact. energy: -0.805 local terms energy: -95.912324 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 14.354 (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: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -572.261480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.261480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507027 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.010 local terms energy: -159.663986 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.822 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -566.712763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180834 (E_RNA) where: Base-Base interactions energy: -404.475 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.002 local terms energy: -162.704045 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -52.039 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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -556.268198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.459062 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.001 local terms energy: -156.821584 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -548.276257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.826462 (E_RNA) where: Base-Base interactions energy: -396.886 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.004 local terms energy: -153.712109 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -544.975632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.311129 (E_RNA) where: Base-Base interactions energy: -395.251 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.030 local terms energy: -150.030310 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.822 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: 141 Temperature: 1.150000 Total energy: -530.764028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.764028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.855114 (E_RNA) where: Base-Base interactions energy: -384.190 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.099 local terms energy: -146.565817 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.576 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -533.859893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.859893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.619779 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.001 local terms energy: -148.409703 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -476.270266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.270266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.684734 (E_RNA) where: Base-Base interactions energy: -351.782 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.812 local terms energy: -127.091076 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -448.647188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.647188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.508186 (E_RNA) where: Base-Base interactions energy: -331.468 where: short stacking energy: -116.034 Base-Backbone interact. energy: 0.584 local terms energy: -130.623416 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 12.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -279.588099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.588099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.666358 (E_RNA) where: Base-Base interactions energy: -202.590 where: short stacking energy: -57.845 Base-Backbone interact. energy: 5.752 local terms energy: -100.828525 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 18.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -577.896802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.896802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.002950 (E_RNA) where: Base-Base interactions energy: -406.683 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.076 local terms energy: -171.243644 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.542 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -557.124314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.330586 (E_RNA) where: Base-Base interactions energy: -401.661 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.002 local terms energy: -155.667869 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.407 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: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -557.253677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.253677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.719748 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.007 local terms energy: -159.415030 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -48.324 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: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -541.510342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.099822 (E_RNA) where: Base-Base interactions energy: -397.000 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.004 local terms energy: -145.095387 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -49.592 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -536.600461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.600461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024128 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.183 local terms energy: -152.072910 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.773 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: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -540.267150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.267150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.483215 (E_RNA) where: Base-Base interactions energy: -387.607 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.042 local terms energy: -153.082022 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -528.520792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.520792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.514863 (E_RNA) where: Base-Base interactions energy: -378.773 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.008 local terms energy: -150.733995 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.818 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -464.991442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.991442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.418799 (E_RNA) where: Base-Base interactions energy: -344.154 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.192 local terms energy: -123.072953 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -34.546 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: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -463.180879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.180879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.783189 (E_RNA) where: Base-Base interactions energy: -336.785 where: short stacking energy: -120.306 Base-Backbone interact. energy: 1.078 local terms energy: -130.075986 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -281.384011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.384011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.073611 (E_RNA) where: Base-Base interactions energy: -200.610 where: short stacking energy: -72.270 Base-Backbone interact. energy: 1.936 local terms energy: -105.399190 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 22.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -571.404927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081293 (E_RNA) where: Base-Base interactions energy: -401.730 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.574 local terms energy: -170.860396 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -568.430021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.430021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.001840 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.003 local terms energy: -162.595506 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -560.213069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.213069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.717190 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.001 local terms energy: -161.446082 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -549.344532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.344532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737626 (E_RNA) where: Base-Base interactions energy: -388.577 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.003 local terms energy: -161.157584 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.600 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -548.202756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.543049 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.280 local terms energy: -157.006463 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -46.976 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -539.348862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.348862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.428989 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.009 local terms energy: -154.726990 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.595 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -525.736007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.736007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.167346 (E_RNA) where: Base-Base interactions energy: -374.438 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.332 local terms energy: -151.397373 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.162 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -480.721460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.721460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.942126 (E_RNA) where: Base-Base interactions energy: -351.226 where: short stacking energy: -126.045 Base-Backbone interact. energy: -0.585 local terms energy: -131.130736 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -460.997281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.997281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.630886 (E_RNA) where: Base-Base interactions energy: -333.570 where: short stacking energy: -124.428 Base-Backbone interact. energy: 5.910 local terms energy: -134.970391 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -357.503141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.503141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.796102 (E_RNA) where: Base-Base interactions energy: -251.130 where: short stacking energy: -72.294 Base-Backbone interact. energy: 0.249 local terms energy: -113.915067 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -570.516707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.516707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974839 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.001 local terms energy: -167.287644 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -565.051263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.051263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274412 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.008 local terms energy: -160.710237 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.791 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -563.738422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.738422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.105001 (E_RNA) where: Base-Base interactions energy: -402.421 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.005 local terms energy: -162.143446 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -552.504043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.504043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.591674 (E_RNA) where: Base-Base interactions energy: -401.745 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.002 local terms energy: -150.844153 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.491 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -546.192167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.192167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.916210 (E_RNA) where: Base-Base interactions energy: -388.809 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.041 local terms energy: -158.066339 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -49.834 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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -536.672761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.672761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.185507 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.042 local terms energy: -150.312074 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -525.464635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.464635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.770925 (E_RNA) where: Base-Base interactions energy: -389.046 where: short stacking energy: -147.248 Base-Backbone interact. energy: -0.001 local terms energy: -140.002084 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -483.565313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.565313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.949627 (E_RNA) where: Base-Base interactions energy: -355.034 where: short stacking energy: -129.622 Base-Backbone interact. energy: 0.095 local terms energy: -130.011256 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -37.058 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: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -443.359679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.359679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.955175 (E_RNA) where: Base-Base interactions energy: -326.158 where: short stacking energy: -112.962 Base-Backbone interact. energy: 0.184 local terms energy: -121.980456 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 4.595 (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: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -372.549046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.549046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.401598 (E_RNA) where: Base-Base interactions energy: -262.950 where: short stacking energy: -97.083 Base-Backbone interact. energy: 0.599 local terms energy: -126.050758 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 15.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -573.397773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.397773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818978 (E_RNA) where: Base-Base interactions energy: -407.368 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.292 local terms energy: -166.181213 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -569.968973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.525548 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.576 local terms energy: -169.093054 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -564.050894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.050894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.269213 (E_RNA) where: Base-Base interactions energy: -406.382 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.001 local terms energy: -157.886180 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -52.409 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -554.829175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.829175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.352913 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.002 local terms energy: -157.360749 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.833 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -541.005980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.005980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387341 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.004 local terms energy: -146.656901 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -48.467 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -555.144981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.144981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818320 (E_RNA) where: Base-Base interactions energy: -395.839 where: short stacking energy: -155.693 Base-Backbone interact. energy: -0.015 local terms energy: -159.964285 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -521.785552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.785552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.864471 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.001 local terms energy: -143.337218 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -488.393775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.393775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.809740 (E_RNA) where: Base-Base interactions energy: -353.011 where: short stacking energy: -129.705 Base-Backbone interact. energy: -0.654 local terms energy: -137.144965 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -442.768007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.768007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.906698 (E_RNA) where: Base-Base interactions energy: -312.596 where: short stacking energy: -118.362 Base-Backbone interact. energy: -0.159 local terms energy: -132.151433 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -396.366532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.366532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.120434 (E_RNA) where: Base-Base interactions energy: -281.326 where: short stacking energy: -98.280 Base-Backbone interact. energy: -0.467 local terms energy: -120.326934 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -31.268 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: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -581.449329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.449329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.747109 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.001 local terms energy: -169.821771 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -52.112 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -564.019402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.019402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496372 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.007 local terms energy: -160.155515 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.089 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -545.910153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.910153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.450675 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.006 local terms energy: -154.685874 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -50.861 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -554.903515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.099265 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.001 local terms energy: -158.472170 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.869 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -549.363843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.363843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.775332 (E_RNA) where: Base-Base interactions energy: -395.248 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.157 local terms energy: -154.369992 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -51.955 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: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -535.598754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.598754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.765026 (E_RNA) where: Base-Base interactions energy: -391.447 where: short stacking energy: -146.816 Base-Backbone interact. energy: -0.003 local terms energy: -144.315031 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -50.436 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: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -514.718766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.718766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.870875 (E_RNA) where: Base-Base interactions energy: -374.967 where: short stacking energy: -139.871 Base-Backbone interact. energy: -0.031 local terms energy: -139.879578 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -473.844072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.844072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.425270 (E_RNA) where: Base-Base interactions energy: -347.081 where: short stacking energy: -126.047 Base-Backbone interact. energy: -0.147 local terms energy: -129.197210 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 2.581 (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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -379.221985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.221985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.847168 (E_RNA) where: Base-Base interactions energy: -279.774 where: short stacking energy: -93.501 Base-Backbone interact. energy: -1.088 local terms energy: -105.984547 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -28.046 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -435.588304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.588304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.066009 (E_RNA) where: Base-Base interactions energy: -318.334 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.293 local terms energy: -119.438781 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -569.911548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.911548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.176758 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.001 local terms energy: -162.968034 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.637 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: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -565.366879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.366879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845018 (E_RNA) where: Base-Base interactions energy: -402.966 where: short stacking energy: -159.436 Base-Backbone interact. energy: 0.634 local terms energy: -163.512536 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -52.003 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: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -552.025854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.025854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.521253 (E_RNA) where: Base-Base interactions energy: -400.540 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.129 local terms energy: -151.852847 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.858 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: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -555.862898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.862898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.086104 (E_RNA) where: Base-Base interactions energy: -407.607 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.001 local terms energy: -148.478404 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.402 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -545.865115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.360057 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.082 local terms energy: -156.720891 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.955 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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -516.652560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.652560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.134480 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.101 local terms energy: -144.408443 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -526.049029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.049029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.482163 (E_RNA) where: Base-Base interactions energy: -381.611 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.001 local terms energy: -144.932705 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -477.108375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.108375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.680238 (E_RNA) where: Base-Base interactions energy: -345.264 where: short stacking energy: -121.251 Base-Backbone interact. energy: 0.459 local terms energy: -134.875409 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -378.349917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.349917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.780395 (E_RNA) where: Base-Base interactions energy: -280.154 where: short stacking energy: -101.744 Base-Backbone interact. energy: 6.621 local terms energy: -110.246879 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 5.430 (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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -434.810482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.810482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.446811 (E_RNA) where: Base-Base interactions energy: -312.603 where: short stacking energy: -106.645 Base-Backbone interact. energy: -1.110 local terms energy: -123.733978 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -33.543 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: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -570.364884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.364884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512256 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.212 local terms energy: -159.101726 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.101 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: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -571.346406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.346406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.730469 (E_RNA) where: Base-Base interactions energy: -406.853 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.042 local terms energy: -164.835986 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -51.251 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: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -562.022774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.592679 (E_RNA) where: Base-Base interactions energy: -404.172 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.000 local terms energy: -159.346872 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -546.139526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.139526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.313313 (E_RNA) where: Base-Base interactions energy: -395.309 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.014 local terms energy: -150.990596 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -47.954 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -558.436334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.436334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.058181 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.001 local terms energy: -147.174635 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -47.914 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -520.645844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.645844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.964105 (E_RNA) where: Base-Base interactions energy: -377.541 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.246 local terms energy: -143.177030 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -47.243 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -525.634017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.634017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.481137 (E_RNA) where: Base-Base interactions energy: -378.856 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.002 local terms energy: -148.650040 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -455.837187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.837187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.293154 (E_RNA) where: Base-Base interactions energy: -333.441 where: short stacking energy: -122.975 Base-Backbone interact. energy: -1.376 local terms energy: -123.476257 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -37.240 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: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -439.169547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.169547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.439363 (E_RNA) where: Base-Base interactions energy: -322.178 where: short stacking energy: -115.479 Base-Backbone interact. energy: -0.187 local terms energy: -121.207605 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -369.261786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.261786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.524786 (E_RNA) where: Base-Base interactions energy: -270.171 where: short stacking energy: -93.533 Base-Backbone interact. energy: 0.854 local terms energy: -112.207522 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 12.263 (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: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -580.816938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203867 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.123 local terms energy: -167.062734 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -51.927 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: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -567.157792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.157792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523316 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.001 local terms energy: -166.076611 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -555.856132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.856132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065928 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.004 local terms energy: -158.657104 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -555.504010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.504010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.872692 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.001 local terms energy: -160.702277 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -51.001 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -548.311011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.311011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.639638 (E_RNA) where: Base-Base interactions energy: -400.864 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.001 local terms energy: -147.774421 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -528.477581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.477581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.954690 (E_RNA) where: Base-Base interactions energy: -387.970 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.001 local terms energy: -140.984056 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -47.404 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: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -505.592121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.592121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.220648 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.022 local terms energy: -138.520282 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -43.132 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -455.523020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.523020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.673616 (E_RNA) where: Base-Base interactions energy: -327.915 where: short stacking energy: -107.388 Base-Backbone interact. energy: -0.526 local terms energy: -131.233295 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -430.778875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.778875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.731699 (E_RNA) where: Base-Base interactions energy: -325.908 where: short stacking energy: -116.224 Base-Backbone interact. energy: 1.783 local terms energy: -113.606894 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -361.977047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.977047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.008319 (E_RNA) where: Base-Base interactions energy: -277.674 where: short stacking energy: -93.366 Base-Backbone interact. energy: 4.745 local terms energy: -99.079013 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 10.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -571.657430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.657430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.773404 (E_RNA) where: Base-Base interactions energy: -403.164 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.001 local terms energy: -168.608214 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -51.184 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: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -564.694864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.064555 (E_RNA) where: Base-Base interactions energy: -404.020 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.002 local terms energy: -161.042569 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.093 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -565.885369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.885369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.149746 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.167 local terms energy: -161.764180 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -560.495092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.495092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622394 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.001 local terms energy: -150.721409 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -531.112589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.112589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.763298 (E_RNA) where: Base-Base interactions energy: -372.780 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.001 local terms energy: -160.981822 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -544.915373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.915373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.802444 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.043 local terms energy: -155.214882 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -497.357617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.357617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.124674 (E_RNA) where: Base-Base interactions energy: -366.572 where: short stacking energy: -136.747 Base-Backbone interact. energy: -0.001 local terms energy: -131.962015 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -454.004682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.004682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.013014 (E_RNA) where: Base-Base interactions energy: -328.737 where: short stacking energy: -115.554 Base-Backbone interact. energy: 2.028 local terms energy: -130.303469 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -409.703651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.703651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.444019 (E_RNA) where: Base-Base interactions energy: -303.729 where: short stacking energy: -104.055 Base-Backbone interact. energy: -0.864 local terms energy: -109.851419 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -341.284300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.284300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.974080 (E_RNA) where: Base-Base interactions energy: -246.551 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.623 local terms energy: -111.800462 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 17.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -564.734843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.734843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.988238 (E_RNA) where: Base-Base interactions energy: -400.389 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.001 local terms energy: -164.598335 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.817 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -569.374066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.374066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995527 (E_RNA) where: Base-Base interactions energy: -401.734 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.173 local terms energy: -168.087579 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -53.152 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -559.989913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.989913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.331569 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.003 local terms energy: -156.091051 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -50.237 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: 151 Temperature: 1.050000 Total energy: -557.762772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.762772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.539717 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.001 local terms energy: -156.572751 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.354 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -540.425032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.425032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190861 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.001 local terms energy: -150.571832 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -48.455 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: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -529.652740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.652740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.849448 (E_RNA) where: Base-Base interactions energy: -388.798 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.002 local terms energy: -141.049738 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.304 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: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -501.025966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.025966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.807210 (E_RNA) where: Base-Base interactions energy: -368.937 where: short stacking energy: -137.294 Base-Backbone interact. energy: -0.004 local terms energy: -133.519477 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -440.141760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.141760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.338792 (E_RNA) where: Base-Base interactions energy: -324.382 where: short stacking energy: -119.748 Base-Backbone interact. energy: 3.144 local terms energy: -123.100547 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -418.692340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.692340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.708225 (E_RNA) where: Base-Base interactions energy: -312.667 where: short stacking energy: -114.884 Base-Backbone interact. energy: -0.244 local terms energy: -109.797447 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -8.790 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -324.886537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.886537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.798273 (E_RNA) where: Base-Base interactions energy: -227.300 where: short stacking energy: -87.540 Base-Backbone interact. energy: -0.389 local terms energy: -107.109113 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 9.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -572.629194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.888260 (E_RNA) where: Base-Base interactions energy: -405.402 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.000 local terms energy: -167.500848 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -560.724903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.724903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049628 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.001 local terms energy: -159.380290 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.136 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -544.504144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.504144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.683658 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.001 local terms energy: -149.233070 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.565 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: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -555.725752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.725752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.525515 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.001 local terms energy: -161.843453 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -52.844 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -550.477054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.477054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.729367 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.002 local terms energy: -167.069049 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -47.827 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -540.583390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.583390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.912776 (E_RNA) where: Base-Base interactions energy: -374.623 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.002 local terms energy: -166.288338 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.132 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -506.934957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.934957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.600044 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.021 local terms energy: -141.061012 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -457.119691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.119691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.895203 (E_RNA) where: Base-Base interactions energy: -332.235 where: short stacking energy: -114.293 Base-Backbone interact. energy: -0.458 local terms energy: -126.201982 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -37.694 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: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -426.754572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.754572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.707206 (E_RNA) where: Base-Base interactions energy: -310.935 where: short stacking energy: -113.882 Base-Backbone interact. energy: 1.123 local terms energy: -123.894265 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -371.272249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.272249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.474870 (E_RNA) where: Base-Base interactions energy: -277.035 where: short stacking energy: -91.272 Base-Backbone interact. energy: -0.497 local terms energy: -104.513486 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 10.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -564.371304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.371304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.680089 (E_RNA) where: Base-Base interactions energy: -404.943 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.002 local terms energy: -159.734770 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.201 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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -559.947093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.947093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.054743 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.001 local terms energy: -152.910945 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -47.604 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -548.598996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.598996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.713110 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -145.784 Base-Backbone interact. energy: -0.001 local terms energy: -154.420920 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -553.876304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.876304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.136289 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.004 local terms energy: -156.292876 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.799 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -549.519498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.519498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285503 (E_RNA) where: Base-Base interactions energy: -401.723 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.588 local terms energy: -147.975371 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -50.640 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: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -533.619487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.619487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.880265 (E_RNA) where: Base-Base interactions energy: -383.265 where: short stacking energy: -148.036 Base-Backbone interact. energy: -0.008 local terms energy: -150.606839 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -49.757 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: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -501.659202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.659202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.266817 (E_RNA) where: Base-Base interactions energy: -369.270 where: short stacking energy: -139.050 Base-Backbone interact. energy: -0.005 local terms energy: -132.991697 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -435.164587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.164587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.425687 (E_RNA) where: Base-Base interactions energy: -325.422 where: short stacking energy: -109.984 Base-Backbone interact. energy: 0.735 local terms energy: -112.738521 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -450.977558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.977558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.672215 (E_RNA) where: Base-Base interactions energy: -320.499 where: short stacking energy: -113.735 Base-Backbone interact. energy: -0.212 local terms energy: -133.960642 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -357.364453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.364453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.242688 (E_RNA) where: Base-Base interactions energy: -249.487 where: short stacking energy: -92.255 Base-Backbone interact. energy: -0.060 local terms energy: -119.816776 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 11.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -565.009061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.314118 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.001 local terms energy: -167.460285 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.809 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: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -568.744722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951424 (E_RNA) where: Base-Base interactions energy: -400.731 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.001 local terms energy: -168.219099 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -50.655 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -562.309526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.309526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.464686 (E_RNA) where: Base-Base interactions energy: -398.822 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.587 local terms energy: -163.056416 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.384 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -548.248947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.248947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.414623 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.004 local terms energy: -160.792866 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.083 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -530.739516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.739516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.031955 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.007 local terms energy: -143.682822 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -544.720792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914479 (E_RNA) where: Base-Base interactions energy: -398.739 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.001 local terms energy: -146.174885 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.376 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -504.569415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.569415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.422516 (E_RNA) where: Base-Base interactions energy: -371.292 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.035 local terms energy: -134.095588 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -447.530351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.530351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.468692 (E_RNA) where: Base-Base interactions energy: -336.910 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.477 local terms energy: -115.081467 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -465.458966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.458966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.283412 (E_RNA) where: Base-Base interactions energy: -334.961 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.456 local terms energy: -131.865803 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -348.906237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.906237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.071579 (E_RNA) where: Base-Base interactions energy: -259.487 where: short stacking energy: -87.457 Base-Backbone interact. energy: 1.433 local terms energy: -102.017671 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 11.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -567.183353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.183353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.844117 (E_RNA) where: Base-Base interactions energy: -405.489 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.175 local terms energy: -162.179412 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.702 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: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -573.582273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.582273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.884497 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.000 local terms energy: -163.860743 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.403 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: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -560.838051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116211 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.001 local terms energy: -165.079101 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -49.577 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -543.623046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.224038 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.001 local terms energy: -146.480727 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.529 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: 155 Temperature: 1.100000 Total energy: -535.531800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.531800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.372635 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -147.577 Base-Backbone interact. energy: -0.001 local terms energy: -142.593830 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -545.422406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.422406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.099464 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -146.848 Base-Backbone interact. energy: -0.041 local terms energy: -159.391118 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -511.816820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.816820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.699909 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.243 local terms energy: -135.302069 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -42.856 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: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -474.705001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.705001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.715683 (E_RNA) where: Base-Base interactions energy: -348.899 where: short stacking energy: -129.615 Base-Backbone interact. energy: -0.465 local terms energy: -126.351180 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -445.029790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.029790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.686947 (E_RNA) where: Base-Base interactions energy: -316.165 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.832 local terms energy: -128.690779 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -36.561 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -378.099704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.099704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.152940 (E_RNA) where: Base-Base interactions energy: -287.492 where: short stacking energy: -90.395 Base-Backbone interact. energy: 0.933 local terms energy: -96.593478 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -26.237 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: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -568.292367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.292367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763725 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.002 local terms energy: -160.533115 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -52.469 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: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -568.724048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.724048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.861211 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.238 local terms energy: -157.389300 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -51.277 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -562.918824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.918824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097513 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.001 local terms energy: -162.676300 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.696 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: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -548.379978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.727729 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.055 local terms energy: -153.209002 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -49.588 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -546.401265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.401265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792361 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.238 local terms energy: -147.343674 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -47.123 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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -525.191567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.191567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671336 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.008 local terms energy: -139.117652 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -475.280371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.280371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.327681 (E_RNA) where: Base-Base interactions energy: -331.525 where: short stacking energy: -120.030 Base-Backbone interact. energy: -0.229 local terms energy: -145.573739 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -35.188 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -502.727245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.727245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.745413 (E_RNA) where: Base-Base interactions energy: -363.807 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.011 local terms energy: -139.927079 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -42.962 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: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -441.782263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.782263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.314368 (E_RNA) where: Base-Base interactions energy: -322.900 where: short stacking energy: -116.942 Base-Backbone interact. energy: 0.480 local terms energy: -124.894470 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 5.532 (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: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -363.468217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.468217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.216625 (E_RNA) where: Base-Base interactions energy: -256.956 where: short stacking energy: -92.469 Base-Backbone interact. energy: 1.334 local terms energy: -113.604920 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -569.290415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.409600 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.001 local terms energy: -171.972228 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -49.893 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -561.866942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.866942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.170393 (E_RNA) where: Base-Base interactions energy: -398.486 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.683432 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -49.876 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -555.242103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942517 (E_RNA) where: Base-Base interactions energy: -398.739 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.799 local terms energy: -156.404074 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -548.728282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.728282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.964030 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.001 local terms energy: -152.402843 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -543.856478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.856478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.240476 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.002 local terms energy: -154.214776 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -532.470757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.470757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.265354 (E_RNA) where: Base-Base interactions energy: -389.022 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.001 local terms energy: -145.918205 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -460.711367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.711367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.816463 (E_RNA) where: Base-Base interactions energy: -339.348 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.288 local terms energy: -125.180655 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -39.640 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -453.951348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.951348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.101413 (E_RNA) where: Base-Base interactions energy: -327.344 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.026 local terms energy: -134.730888 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -491.860271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.860271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.397575 (E_RNA) where: Base-Base interactions energy: -370.777 where: short stacking energy: -140.906 Base-Backbone interact. energy: -0.016 local terms energy: -122.553839 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -336.754016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.754016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.380032 (E_RNA) where: Base-Base interactions energy: -245.582 where: short stacking energy: -85.545 Base-Backbone interact. energy: 0.209 local terms energy: -107.007123 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 15.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -559.816484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.816484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.874837 (E_RNA) where: Base-Base interactions energy: -397.764 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.002 local terms energy: -162.109437 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -559.445563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.445563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.424196 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.006 local terms energy: -158.418613 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -557.331384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.331384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553968 (E_RNA) where: Base-Base interactions energy: -405.360 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.000 local terms energy: -152.867546 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -559.726704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.726704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.035764 (E_RNA) where: Base-Base interactions energy: -392.269 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.001 local terms energy: -167.766570 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.739 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -541.853624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.853624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.083186 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -141.407 Base-Backbone interact. energy: -0.010 local terms energy: -161.181239 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -544.587920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.587920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.246461 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.122 local terms energy: -152.482766 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -466.980777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.980777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.827278 (E_RNA) where: Base-Base interactions energy: -354.047 where: short stacking energy: -125.664 Base-Backbone interact. energy: 3.396 local terms energy: -118.175800 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -442.311830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.311830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.269810 (E_RNA) where: Base-Base interactions energy: -334.117 where: short stacking energy: -115.379 Base-Backbone interact. energy: 0.387 local terms energy: -113.539251 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -34.038 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: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -502.173033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.348316 (E_RNA) where: Base-Base interactions energy: -373.947 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.050 local terms energy: -129.946959 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -324.996931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.996931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.014052 (E_RNA) where: Base-Base interactions energy: -233.883 where: short stacking energy: -73.182 Base-Backbone interact. energy: 1.957 local terms energy: -105.088646 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 12.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -558.137053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.137053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.928279 (E_RNA) where: Base-Base interactions energy: -403.849 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.001 local terms energy: -155.078203 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.601 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: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -565.610139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819001 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.453 local terms energy: -164.035273 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -46.582 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: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -558.571285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.722524 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.003 local terms energy: -161.814923 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -50.566 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: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -556.621767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.137327 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.001 local terms energy: -152.835682 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -543.338573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.338573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237701 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.005 local terms energy: -148.422030 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -545.182679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.182679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.935064 (E_RNA) where: Base-Base interactions energy: -390.186 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.000 local terms energy: -155.748684 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -474.893002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.893002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.420689 (E_RNA) where: Base-Base interactions energy: -347.673 where: short stacking energy: -127.468 Base-Backbone interact. energy: 0.410 local terms energy: -128.157836 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -32.795 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -514.202915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.202915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.573217 (E_RNA) where: Base-Base interactions energy: -372.577 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.119 local terms energy: -141.877866 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -44.605 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: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -448.152809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.152809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.602569 (E_RNA) where: Base-Base interactions energy: -334.002 where: short stacking energy: -121.147 Base-Backbone interact. energy: 0.651 local terms energy: -116.251368 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -309.220490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.220490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.480049 (E_RNA) where: Base-Base interactions energy: -220.175 where: short stacking energy: -81.275 Base-Backbone interact. energy: 1.732 local terms energy: -103.036658 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 12.260 (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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -565.690611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.713706 (E_RNA) where: Base-Base interactions energy: -408.866 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.001 local terms energy: -156.846015 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.352 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: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -555.588912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.588912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.766859 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -154.480 Base-Backbone interact. energy: -0.001 local terms energy: -157.096897 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -559.412074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.412074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814274 (E_RNA) where: Base-Base interactions energy: -398.218 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.183 local terms energy: -161.412391 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -47.427 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: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -555.398423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.398423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.273855 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.011 local terms energy: -160.057299 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -544.440987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.440987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.957776 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -147.156 Base-Backbone interact. energy: -0.007 local terms energy: -158.586223 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -543.500063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.500063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.268760 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.330 local terms energy: -160.075920 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -523.567976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.567976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.131323 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.001 local terms energy: -135.767591 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -47.052 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -461.521303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.521303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.159421 (E_RNA) where: Base-Base interactions energy: -336.216 where: short stacking energy: -118.077 Base-Backbone interact. energy: 3.332 local terms energy: -131.275776 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -35.977 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -459.048534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.048534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.056735 (E_RNA) where: Base-Base interactions energy: -330.629 where: short stacking energy: -125.219 Base-Backbone interact. energy: 0.316 local terms energy: -130.743381 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -35.551 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -355.899207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.899207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.944720 (E_RNA) where: Base-Base interactions energy: -260.233 where: short stacking energy: -95.694 Base-Backbone interact. energy: -0.956 local terms energy: -102.756525 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -569.176061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.471178 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.000 local terms energy: -166.749738 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -559.505447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.595113 (E_RNA) where: Base-Base interactions energy: -404.773 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.005 local terms energy: -155.816822 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -547.763381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.367406 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -150.426 Base-Backbone interact. energy: -0.002 local terms energy: -145.492212 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -554.396755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.396755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.109407 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.002 local terms energy: -163.119769 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -550.936397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.936397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.075770 (E_RNA) where: Base-Base interactions energy: -395.046 where: short stacking energy: -154.719 Base-Backbone interact. energy: -0.003 local terms energy: -156.026305 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.456 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: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -541.133027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.133027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.589783 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.004 local terms energy: -143.362717 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -51.604 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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -514.563148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.563148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817687 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.043 local terms energy: -141.382241 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -47.491 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: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -481.634000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.634000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.728452 (E_RNA) where: Base-Base interactions energy: -352.404 where: short stacking energy: -130.922 Base-Backbone interact. energy: 0.151 local terms energy: -130.475863 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -35.333 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -438.404768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.404768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.094461 (E_RNA) where: Base-Base interactions energy: -309.313 where: short stacking energy: -102.658 Base-Backbone interact. energy: 2.129 local terms energy: -136.910657 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -318.967858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.967858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.147791 (E_RNA) where: Base-Base interactions energy: -237.780 where: short stacking energy: -91.492 Base-Backbone interact. energy: 2.298 local terms energy: -98.755011 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 15.180 (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: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -564.437209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.738333 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.003 local terms energy: -155.507382 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.242 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: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -561.632731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.632731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.849153 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.000 local terms energy: -158.224468 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.099 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: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -557.354077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.354077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176389 (E_RNA) where: Base-Base interactions energy: -398.143 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.006 local terms energy: -160.027424 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -538.730784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.730784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.994261 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.002 local terms energy: -144.159011 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -47.478 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: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -548.639484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.639484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.910927 (E_RNA) where: Base-Base interactions energy: -393.147 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.006 local terms energy: -155.758275 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -535.840795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.840795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.150318 (E_RNA) where: Base-Base interactions energy: -387.967 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.239 local terms energy: -147.943982 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -46.367 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -518.553540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.553540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.554351 (E_RNA) where: Base-Base interactions energy: -372.163 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.003 local terms energy: -147.388211 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -471.824649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.824649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.793162 (E_RNA) where: Base-Base interactions energy: -345.773 where: short stacking energy: -123.209 Base-Backbone interact. energy: 5.654 local terms energy: -134.674011 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -448.666101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.666101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.744558 (E_RNA) where: Base-Base interactions energy: -324.672 where: short stacking energy: -110.546 Base-Backbone interact. energy: -0.740 local terms energy: -125.332756 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -335.690496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.690496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.306210 (E_RNA) where: Base-Base interactions energy: -240.031 where: short stacking energy: -86.870 Base-Backbone interact. energy: -0.011 local terms energy: -101.264832 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -569.372253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661489 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.001 local terms energy: -161.319764 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.711 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -578.855676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.855676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.073349 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.001 local terms energy: -171.990412 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -51.869 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -559.575646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256051 (E_RNA) where: Base-Base interactions energy: -398.381 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.003 local terms energy: -161.872079 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.504 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -544.542697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.163086 (E_RNA) where: Base-Base interactions energy: -389.374 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.004 local terms energy: -157.000217 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -537.951879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.951879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620508 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.605 local terms energy: -145.015592 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.325 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: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -537.866506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.866506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.502519 (E_RNA) where: Base-Base interactions energy: -385.380 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.001 local terms energy: -153.121893 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -48.618 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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -521.851712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.851712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.970428 (E_RNA) where: Base-Base interactions energy: -381.313 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.575 local terms energy: -141.082310 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -470.650420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.650420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.674800 (E_RNA) where: Base-Base interactions energy: -341.448 where: short stacking energy: -116.729 Base-Backbone interact. energy: 0.781 local terms energy: -134.007359 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -453.046094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.046094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.005922 (E_RNA) where: Base-Base interactions energy: -319.428 where: short stacking energy: -123.094 Base-Backbone interact. energy: -0.140 local terms energy: -136.438253 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -37.504 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: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -333.175314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.175314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.343308 (E_RNA) where: Base-Base interactions energy: -245.857 where: short stacking energy: -97.560 Base-Backbone interact. energy: -0.657 local terms energy: -103.305061 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 16.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -571.401761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.401761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673666 (E_RNA) where: Base-Base interactions energy: -408.504 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.001 local terms energy: -163.610003 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -561.490751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.490751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663450 (E_RNA) where: Base-Base interactions energy: -403.860 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.003 local terms energy: -158.143938 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -556.540326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.540326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883133 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.000 local terms energy: -161.418245 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -544.380177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.141284 (E_RNA) where: Base-Base interactions energy: -391.137 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.001 local terms energy: -155.138476 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -536.134108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.134108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.219337 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.124 local terms energy: -142.569265 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -47.005 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -539.495442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.495442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.054729 (E_RNA) where: Base-Base interactions energy: -384.645 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.007 local terms energy: -155.402305 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -49.795 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: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -458.768232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.768232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.080490 (E_RNA) where: Base-Base interactions energy: -323.500 where: short stacking energy: -116.798 Base-Backbone interact. energy: -1.160 local terms energy: -136.420299 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -507.739288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.739288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.351922 (E_RNA) where: Base-Base interactions energy: -382.666 where: short stacking energy: -146.941 Base-Backbone interact. energy: -0.112 local terms energy: -125.573582 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -448.973767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.973767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.857293 (E_RNA) where: Base-Base interactions energy: -331.293 where: short stacking energy: -119.079 Base-Backbone interact. energy: 0.330 local terms energy: -120.894941 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -341.730846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.730846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353093 (E_RNA) where: Base-Base interactions energy: -240.417 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.264 local terms energy: -115.671328 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 14.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -572.142331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.142331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536314 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.003 local terms energy: -163.000178 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -51.406 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: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -556.218997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.218997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.602096 (E_RNA) where: Base-Base interactions energy: -401.937 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.238 local terms energy: -154.771891 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -565.075917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.075917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206178 (E_RNA) where: Base-Base interactions energy: -403.041 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.000 local terms energy: -162.164643 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.007 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: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -548.559248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.559248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.132005 (E_RNA) where: Base-Base interactions energy: -392.608 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.008 local terms energy: -156.516086 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.547 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: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -540.396363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.396363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.413764 (E_RNA) where: Base-Base interactions energy: -386.229 where: short stacking energy: -149.254 Base-Backbone interact. energy: -0.250 local terms energy: -155.573450 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -537.375301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.375301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.549405 (E_RNA) where: Base-Base interactions energy: -381.821 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.047 local terms energy: -156.413132 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -475.523586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.523586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.091496 (E_RNA) where: Base-Base interactions energy: -355.716 where: short stacking energy: -129.931 Base-Backbone interact. energy: 2.196 local terms energy: -124.571157 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -525.278163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.278163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444650 (E_RNA) where: Base-Base interactions energy: -387.963 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.016 local terms energy: -138.465459 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -445.730414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.730414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.002728 (E_RNA) where: Base-Base interactions energy: -328.548 where: short stacking energy: -116.127 Base-Backbone interact. energy: 5.957 local terms energy: -127.412035 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -32.146 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: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -382.695570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.695570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.921726 (E_RNA) where: Base-Base interactions energy: -281.198 where: short stacking energy: -100.294 Base-Backbone interact. energy: -0.808 local terms energy: -107.015517 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -566.951097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.951097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.275918 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.239 local terms energy: -164.529415 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -566.730023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.730023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.966458 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.004 local terms energy: -161.398647 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.699 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -548.459272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.459272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.785967 (E_RNA) where: Base-Base interactions energy: -393.780 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.003 local terms energy: -155.003065 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.742 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: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -554.399793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.498311 (E_RNA) where: Base-Base interactions energy: -400.796 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.001 local terms energy: -153.700997 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -48.790 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: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -538.925541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.925541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031754 (E_RNA) where: Base-Base interactions energy: -385.958 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.125 local terms energy: -152.948824 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -51.790 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -538.296197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.296197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.651478 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.001 local terms energy: -148.721826 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -523.233883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.233883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.568337 (E_RNA) where: Base-Base interactions energy: -392.279 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.017 local terms energy: -131.271758 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -46.702 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: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -466.863428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.863428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.024925 (E_RNA) where: Base-Base interactions energy: -347.413 where: short stacking energy: -124.232 Base-Backbone interact. energy: -0.327 local terms energy: -121.284613 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -35.916 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -480.764298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.764298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.620655 (E_RNA) where: Base-Base interactions energy: -344.144 where: short stacking energy: -119.718 Base-Backbone interact. energy: 1.090 local terms energy: -138.567293 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -385.191718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.191718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.927982 (E_RNA) where: Base-Base interactions energy: -279.246 where: short stacking energy: -100.152 Base-Backbone interact. energy: -0.081 local terms energy: -112.600926 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 6.736 (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: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -562.857832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.857832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.177250 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -156.658 Base-Backbone interact. energy: 1.546 local terms energy: -158.267224 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -564.532370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.532370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.194483 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.004 local terms energy: -162.462427 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -563.439326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.439326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.546498 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.008 local terms energy: -162.859696 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.920 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: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -547.520195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.520195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.703043 (E_RNA) where: Base-Base interactions energy: -394.571 where: short stacking energy: -150.860 Base-Backbone interact. energy: 0.083 local terms energy: -153.214949 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.193 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: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -542.690393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.450831 (E_RNA) where: Base-Base interactions energy: -394.332 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.001 local terms energy: -149.117181 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -540.530222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.530222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.794813 (E_RNA) where: Base-Base interactions energy: -399.537 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.123 local terms energy: -141.134760 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -45.373 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -531.150754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.150754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.519076 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.003 local terms energy: -146.863203 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -477.650204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.650204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.102048 (E_RNA) where: Base-Base interactions energy: -337.138 where: short stacking energy: -122.871 Base-Backbone interact. energy: -0.093 local terms energy: -141.870967 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -456.784635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.784635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.444898 (E_RNA) where: Base-Base interactions energy: -323.388 where: short stacking energy: -120.129 Base-Backbone interact. energy: -0.067 local terms energy: -135.989925 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -36.893 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -384.774454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.774454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.976724 (E_RNA) where: Base-Base interactions energy: -275.286 where: short stacking energy: -90.563 Base-Backbone interact. energy: -0.487 local terms energy: -113.564566 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -567.244522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517279 (E_RNA) where: Base-Base interactions energy: -403.024 where: short stacking energy: -149.094 Base-Backbone interact. energy: 0.587 local terms energy: -165.081121 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.182 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: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -561.260919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.260919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341102 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.001 local terms energy: -161.062790 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.757 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: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -559.430355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.430355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.594941 (E_RNA) where: Base-Base interactions energy: -405.250 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.290 local terms energy: -154.055340 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -48.586 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: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -546.788085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.788085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.763032 (E_RNA) where: Base-Base interactions energy: -390.621 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.001 local terms energy: -157.141205 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -47.937 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -540.052303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.487311 (E_RNA) where: Base-Base interactions energy: -388.897 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.007 local terms energy: -151.582614 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.558 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: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -530.329508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.329508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.863565 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.007 local terms energy: -140.853202 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -49.880 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -532.680378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.680378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.151771 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.001 local terms energy: -141.945559 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -49.754 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -470.545604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.545604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.643272 (E_RNA) where: Base-Base interactions energy: -335.614 where: short stacking energy: -122.509 Base-Backbone interact. energy: 0.288 local terms energy: -137.317916 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -34.767 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: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -451.825236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.825236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.028327 (E_RNA) where: Base-Base interactions energy: -330.210 where: short stacking energy: -112.997 Base-Backbone interact. energy: 0.103 local terms energy: -125.920989 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -367.568202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.568202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.177431 (E_RNA) where: Base-Base interactions energy: -276.455 where: short stacking energy: -107.623 Base-Backbone interact. energy: 2.035 local terms energy: -106.152816 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 12.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -570.147067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330105 (E_RNA) where: Base-Base interactions energy: -406.972 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.003 local terms energy: -163.355162 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -50.553 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: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -558.514525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.514525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.930350 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.002 local terms energy: -157.810492 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.264 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -553.197651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.197651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.587085 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.239 local terms energy: -154.783768 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.012 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: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -563.122922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.122922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.390999 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -153.719 Base-Backbone interact. energy: 0.776 local terms energy: -157.426274 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -52.195 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -537.950195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.950195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.692960 (E_RNA) where: Base-Base interactions energy: -390.680 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.463 local terms energy: -147.549144 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -535.445906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.445906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.581923 (E_RNA) where: Base-Base interactions energy: -382.734 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.002 local terms energy: -153.845713 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -531.334256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.334256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.912537 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -145.310 Base-Backbone interact. energy: -0.311 local terms energy: -144.460937 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.089 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: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -454.366068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.366068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.770918 (E_RNA) where: Base-Base interactions energy: -327.765 where: short stacking energy: -114.156 Base-Backbone interact. energy: -1.127 local terms energy: -127.878351 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -459.417054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.417054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.946258 (E_RNA) where: Base-Base interactions energy: -334.246 where: short stacking energy: -113.761 Base-Backbone interact. energy: -1.918 local terms energy: -124.782308 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -386.431459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.431459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.337717 (E_RNA) where: Base-Base interactions energy: -280.403 where: short stacking energy: -94.988 Base-Backbone interact. energy: 7.706 local terms energy: -124.848808 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -565.401584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.401584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.665737 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.000 local terms energy: -159.559344 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.133 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -556.117793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.117793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.426831 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.576 local terms energy: -157.687013 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.286 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -557.645084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.645084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.059188 (E_RNA) where: Base-Base interactions energy: -402.763 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.005 local terms energy: -155.290891 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -50.406 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -547.951815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.951815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100023 (E_RNA) where: Base-Base interactions energy: -388.128 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.003 local terms energy: -159.968543 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -539.313961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.313961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.574979 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.003 local terms energy: -149.944251 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -48.528 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -528.667239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.667239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.946729 (E_RNA) where: Base-Base interactions energy: -388.920 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.158 local terms energy: -139.869391 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -46.550 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -530.461876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.461876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.913479 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -144.254 Base-Backbone interact. energy: -0.002 local terms energy: -153.245061 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.259 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: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -472.313020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.313020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.531059 (E_RNA) where: Base-Base interactions energy: -358.120 where: short stacking energy: -126.924 Base-Backbone interact. energy: -0.259 local terms energy: -115.152532 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -450.726399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.726399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.138393 (E_RNA) where: Base-Base interactions energy: -335.268 where: short stacking energy: -118.879 Base-Backbone interact. energy: 0.800 local terms energy: -118.670222 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -408.267545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.267545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.622141 (E_RNA) where: Base-Base interactions energy: -306.888 where: short stacking energy: -107.930 Base-Backbone interact. energy: -0.470 local terms energy: -110.263468 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -576.662319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.662319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.016873 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.001 local terms energy: -164.497509 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -52.641 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -565.788731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.788731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.078807 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.001 local terms energy: -160.733578 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.149 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: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -545.056928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.466374 (E_RNA) where: Base-Base interactions energy: -397.834 where: short stacking energy: -153.115 Base-Backbone interact. energy: 0.179 local terms energy: -147.811372 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -49.711 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: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -548.280186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.280186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.732220 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.073 local terms energy: -146.895347 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.780 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: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -531.211410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.211410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.089072 (E_RNA) where: Base-Base interactions energy: -390.938 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.002 local terms energy: -141.149533 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -43.868 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: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -534.115307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.115307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.586905 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.009 local terms energy: -147.920286 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.472 (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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -510.121719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.121719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.362442 (E_RNA) where: Base-Base interactions energy: -370.843 where: short stacking energy: -142.229 Base-Backbone interact. energy: -0.005 local terms energy: -139.515194 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.706 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -469.552704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.552704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.686257 (E_RNA) where: Base-Base interactions energy: -338.749 where: short stacking energy: -127.426 Base-Backbone interact. energy: 2.812 local terms energy: -137.748674 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -473.087651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.087651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.578268 (E_RNA) where: Base-Base interactions energy: -345.659 where: short stacking energy: -121.741 Base-Backbone interact. energy: 1.104 local terms energy: -132.023417 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -388.722744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.722744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.462146 (E_RNA) where: Base-Base interactions energy: -282.635 where: short stacking energy: -99.670 Base-Backbone interact. energy: -0.958 local terms energy: -116.163781 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -569.348300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706715 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.000 local terms energy: -169.622107 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.549 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -561.301074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.419962 (E_RNA) where: Base-Base interactions energy: -404.188 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.004 local terms energy: -157.228148 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -551.124337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.124337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.077252 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.001 local terms energy: -164.047670 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -547.783549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.783549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322554 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.002 local terms energy: -152.833450 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -551.224039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.492448 (E_RNA) where: Base-Base interactions energy: -396.785 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.001 local terms energy: -154.705662 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -48.788 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: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -532.690169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.690169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.352791 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -145.226 Base-Backbone interact. energy: -0.018 local terms energy: -148.233213 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -46.683 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: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -509.443853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.443853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.836979 (E_RNA) where: Base-Base interactions energy: -372.086 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.175 local terms energy: -138.576102 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -458.268391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.268391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.561521 (E_RNA) where: Base-Base interactions energy: -325.081 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.806 local terms energy: -138.673789 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -41.021 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -421.878160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.878160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.053306 (E_RNA) where: Base-Base interactions energy: -313.529 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.431 local terms energy: -118.295213 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 9.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -439.299221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.299221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.273306 (E_RNA) where: Base-Base interactions energy: -328.589 where: short stacking energy: -117.737 Base-Backbone interact. energy: 5.660 local terms energy: -119.344087 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -35.787 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -574.246682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.246682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.309097 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.001 local terms energy: -167.212281 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.585 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: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -556.990732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.990732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.726631 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.003 local terms energy: -163.861056 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -50.312 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -560.984192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.984192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.158560 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.001 local terms energy: -163.603729 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.945 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -550.079693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.079693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.310992 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.066 local terms energy: -160.056479 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -538.040205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.040205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.103276 (E_RNA) where: Base-Base interactions energy: -381.767 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.160 local terms energy: -157.176521 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -51.558 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -523.516810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.516810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.823717 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.147 local terms energy: -153.370280 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -48.020 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: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -521.742241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.742241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.284350 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -137.246 Base-Backbone interact. energy: 0.665 local terms energy: -147.433010 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -466.379091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.379091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.972162 (E_RNA) where: Base-Base interactions energy: -339.112 where: short stacking energy: -117.651 Base-Backbone interact. energy: 0.095 local terms energy: -127.955459 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -402.730170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.730170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.478783 (E_RNA) where: Base-Base interactions energy: -313.875 where: short stacking energy: -101.585 Base-Backbone interact. energy: -0.948 local terms energy: -99.404458 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 10.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -438.592570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.592570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.035966 (E_RNA) where: Base-Base interactions energy: -321.440 where: short stacking energy: -101.458 Base-Backbone interact. energy: -0.101 local terms energy: -118.494726 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -34.794 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: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -575.952375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.397401 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.001 local terms energy: -168.910413 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.227 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: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -564.950632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.599888 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -159.520 Base-Backbone interact. energy: 0.228 local terms energy: -151.263363 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -51.869 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -563.130875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.130875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308225 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -152.641 Base-Backbone interact. energy: -0.001 local terms energy: -163.633692 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -47.972 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -551.839217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.839217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.144123 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.002 local terms energy: -151.749065 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.590 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -544.380747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.712356 (E_RNA) where: Base-Base interactions energy: -385.089 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.050 local terms energy: -159.572999 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.533 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -538.081063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.081063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339838 (E_RNA) where: Base-Base interactions energy: -386.987 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.184 local terms energy: -151.168944 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -501.290568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.290568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.943956 (E_RNA) where: Base-Base interactions energy: -369.460 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.070 local terms energy: -132.414050 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -510.236045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.236045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.198635 (E_RNA) where: Base-Base interactions energy: -358.787 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.004 local terms energy: -152.407536 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -450.966312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.966312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.481739 (E_RNA) where: Base-Base interactions energy: -320.208 where: short stacking energy: -104.451 Base-Backbone interact. energy: -0.788 local terms energy: -134.485263 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -402.608026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.608026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.941451 (E_RNA) where: Base-Base interactions energy: -297.099 where: short stacking energy: -101.579 Base-Backbone interact. energy: -0.310 local terms energy: -108.532415 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -565.845849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.930635 (E_RNA) where: Base-Base interactions energy: -397.978 where: short stacking energy: -157.333 Base-Backbone interact. energy: 0.060 local terms energy: -168.011866 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.407 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -565.785424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146747 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.000 local terms energy: -159.786997 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.953 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -553.091532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.091532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.507072 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.001 local terms energy: -152.045376 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -543.619409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.619409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.159589 (E_RNA) where: Base-Base interactions energy: -391.646 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.332 local terms energy: -152.181727 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -549.666813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.666813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.332376 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.002 local terms energy: -154.166948 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -51.266 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -536.874371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.874371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.470404 (E_RNA) where: Base-Base interactions energy: -386.214 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.615 local terms energy: -150.642079 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -49.143 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: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -465.863020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.863020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.175519 (E_RNA) where: Base-Base interactions energy: -348.372 where: short stacking energy: -126.154 Base-Backbone interact. energy: 6.084 local terms energy: -126.888083 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -523.328920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.328920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.572398 (E_RNA) where: Base-Base interactions energy: -379.084 where: short stacking energy: -141.111 Base-Backbone interact. energy: -0.069 local terms energy: -144.419354 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.285 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -449.553140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.553140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.099092 (E_RNA) where: Base-Base interactions energy: -316.176 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.404 local terms energy: -134.518717 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -406.836976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.836976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.881294 (E_RNA) where: Base-Base interactions energy: -306.051 where: short stacking energy: -114.242 Base-Backbone interact. energy: 1.826 local terms energy: -107.673916 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -573.125562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.125562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.307034 (E_RNA) where: Base-Base interactions energy: -406.400 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.213 local terms energy: -166.694855 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -50.273 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: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -566.455752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.455752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.652130 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.005 local terms energy: -163.423002 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.189 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -551.018978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.018978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.353850 (E_RNA) where: Base-Base interactions energy: -400.893 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.004 local terms energy: -150.456732 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -47.052 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -542.560414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.560414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.645411 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.019 local terms energy: -145.667465 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -48.431 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: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -551.357082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565923 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.008 local terms energy: -156.441239 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.209 (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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -543.419881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.419881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.093750 (E_RNA) where: Base-Base interactions energy: -379.507 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.001 local terms energy: -164.586320 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -532.478928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.478928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.934628 (E_RNA) where: Base-Base interactions energy: -381.744 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.022 local terms energy: -151.168451 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -467.585690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.585690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.566277 (E_RNA) where: Base-Base interactions energy: -339.712 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.180 local terms energy: -131.674139 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -473.121368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.121368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.456360 (E_RNA) where: Base-Base interactions energy: -348.001 where: short stacking energy: -123.629 Base-Backbone interact. energy: -1.380 local terms energy: -127.074842 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 3.335 (S_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: 176 Temperature: 1.350000 Total energy: -396.537081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.537081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.055988 (E_RNA) where: Base-Base interactions energy: -285.174 where: short stacking energy: -109.668 Base-Backbone interact. energy: -0.386 local terms energy: -120.220329 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -568.952224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.952224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.062846 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.002 local terms energy: -154.474965 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -51.978 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -568.431959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.431959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777980 (E_RNA) where: Base-Base interactions energy: -404.218 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.001 local terms energy: -164.559135 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.192 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -561.370436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.370436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441939 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.002 local terms energy: -159.950274 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.473 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: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -550.177627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.710512 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.002 local terms energy: -147.135743 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -51.524 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: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -536.037408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.037408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.630133 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.031 local terms energy: -144.430756 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.210 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -532.184828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.184828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.567601 (E_RNA) where: Base-Base interactions energy: -378.179 where: short stacking energy: -137.838 Base-Backbone interact. energy: -0.005 local terms energy: -154.383592 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -524.360643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.360643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.030742 (E_RNA) where: Base-Base interactions energy: -385.201 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.007 local terms energy: -139.822173 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -471.918070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.918070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.579379 (E_RNA) where: Base-Base interactions energy: -351.031 where: short stacking energy: -126.987 Base-Backbone interact. energy: 2.303 local terms energy: -123.852078 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -41.346 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: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -452.072377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.072377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.420285 (E_RNA) where: Base-Base interactions energy: -327.712 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.816 local terms energy: -125.891460 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -37.446 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -398.257577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.257577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.817960 (E_RNA) where: Base-Base interactions energy: -306.944 where: short stacking energy: -101.920 Base-Backbone interact. energy: -0.076 local terms energy: -93.797908 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -24.319 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: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -567.847368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.847368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.316245 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.015 local terms energy: -163.583086 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -564.996725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.996725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.282754 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.003 local terms energy: -154.681652 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -51.671 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -568.641624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.854134 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.004 local terms energy: -166.980647 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -556.741100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054730 (E_RNA) where: Base-Base interactions energy: -398.005 where: short stacking energy: -149.297 Base-Backbone interact. energy: -0.000 local terms energy: -159.049861 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.600 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: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -544.050536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.050536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.916998 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.001 local terms energy: -150.920003 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -547.092763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.092763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.524281 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.003 local terms energy: -152.050123 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -522.821419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.821419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.658425 (E_RNA) where: Base-Base interactions energy: -378.991 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.010 local terms energy: -144.657089 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.767 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -465.613321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.613321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.879347 (E_RNA) where: Base-Base interactions energy: -339.337 where: short stacking energy: -119.187 Base-Backbone interact. energy: 0.571 local terms energy: -129.113200 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -455.264899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.264899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.950642 (E_RNA) where: Base-Base interactions energy: -328.927 where: short stacking energy: -121.751 Base-Backbone interact. energy: -0.438 local terms energy: -128.585495 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -34.100 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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -385.336779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.336779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.381887 (E_RNA) where: Base-Base interactions energy: -288.972 where: short stacking energy: -100.116 Base-Backbone interact. energy: 6.951 local terms energy: -107.360660 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -31.664 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: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -561.807741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.163621 (E_RNA) where: Base-Base interactions energy: -395.216 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.014 local terms energy: -166.933629 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.122 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -562.424562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.424562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.786264 (E_RNA) where: Base-Base interactions energy: -404.397 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.582 local terms energy: -158.515988 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -566.398688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.398688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800100 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.123 local terms energy: -163.753890 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.382 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: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -553.487345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.487345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107059 (E_RNA) where: Base-Base interactions energy: -399.085 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.001 local terms energy: -155.020536 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.122 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -544.283219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.283219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.619209 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.001 local terms energy: -149.346238 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -50.340 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: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -527.682588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.682588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.423899 (E_RNA) where: Base-Base interactions energy: -382.370 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.010 local terms energy: -146.043933 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.588 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -530.461961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.461961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.316738 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.005 local terms energy: -143.333949 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -46.809 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -457.985422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.985422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.983472 (E_RNA) where: Base-Base interactions energy: -335.646 where: short stacking energy: -124.166 Base-Backbone interact. energy: 1.742 local terms energy: -130.079806 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -458.956247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.956247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.694614 (E_RNA) where: Base-Base interactions energy: -333.500 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.860 local terms energy: -131.334633 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -380.227776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.227776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.890490 (E_RNA) where: Base-Base interactions energy: -268.823 where: short stacking energy: -94.087 Base-Backbone interact. energy: 1.310 local terms energy: -123.376701 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 10.663 (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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -566.123353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.123353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830215 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.025 local terms energy: -154.329498 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -573.507355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.507355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.776184 (E_RNA) where: Base-Base interactions energy: -411.158 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.001 local terms energy: -162.616556 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -51.784 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -562.854240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097716 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -153.125 Base-Backbone interact. energy: 2.310 local terms energy: -164.726633 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -52.717 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -559.432832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.943427 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -148.744 Base-Backbone interact. energy: -0.002 local terms energy: -156.084257 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.883 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: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -535.423679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.423679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.706751 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.005 local terms energy: -153.931892 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -49.792 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -549.552700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.552700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.836391 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.003 local terms energy: -160.030426 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.874 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: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -465.516409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.516409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.207907 (E_RNA) where: Base-Base interactions energy: -339.631 where: short stacking energy: -123.430 Base-Backbone interact. energy: -0.035 local terms energy: -129.541901 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -38.855 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -516.168516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.168516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.071348 (E_RNA) where: Base-Base interactions energy: -369.347 where: short stacking energy: -143.725 Base-Backbone interact. energy: -0.011 local terms energy: -147.713301 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -452.574584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.574584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.035077 (E_RNA) where: Base-Base interactions energy: -334.419 where: short stacking energy: -116.736 Base-Backbone interact. energy: 1.110 local terms energy: -122.726631 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -385.986739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.986739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.538548 (E_RNA) where: Base-Base interactions energy: -274.137 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.134 local terms energy: -118.267602 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 6.552 (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: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -557.253363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.253363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703644 (E_RNA) where: Base-Base interactions energy: -392.072 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.014 local terms energy: -165.617560 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.068 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: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -567.711483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.711483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.332716 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -162.313 Base-Backbone interact. energy: 0.240 local terms energy: -154.833442 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -52.378 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -561.535175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.642250 (E_RNA) where: Base-Base interactions energy: -403.448 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.003 local terms energy: -158.191370 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -48.440 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -546.100193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.100193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637578 (E_RNA) where: Base-Base interactions energy: -398.759 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.008 local terms energy: -147.870206 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -50.090 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: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -544.959358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.959358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.283748 (E_RNA) where: Base-Base interactions energy: -385.415 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.003 local terms energy: -159.865940 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -51.270 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: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -480.904841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.904841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.553143 (E_RNA) where: Base-Base interactions energy: -340.577 where: short stacking energy: -128.656 Base-Backbone interact. energy: -1.184 local terms energy: -140.792522 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -542.733090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.733090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.540793 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.867 local terms energy: -158.108838 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -510.168403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.168403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.552625 (E_RNA) where: Base-Base interactions energy: -366.148 where: short stacking energy: -139.982 Base-Backbone interact. energy: -0.044 local terms energy: -145.360886 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -47.479 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -463.081280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.081280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.320326 (E_RNA) where: Base-Base interactions energy: -330.726 where: short stacking energy: -125.346 Base-Backbone interact. energy: 0.792 local terms energy: -136.386114 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -38.875 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -369.723839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.723839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.188152 (E_RNA) where: Base-Base interactions energy: -262.732 where: short stacking energy: -80.387 Base-Backbone interact. energy: -0.299 local terms energy: -111.588094 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -560.459949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.459949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.851899 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.046 local terms energy: -160.060543 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -567.841006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.841006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.210092 (E_RNA) where: Base-Base interactions energy: -400.692 where: short stacking energy: -157.769 Base-Backbone interact. energy: 1.053 local terms energy: -168.570961 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -549.495774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620578 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -137.974 Base-Backbone interact. energy: -0.415 local terms energy: -163.094543 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -51.001 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: 182 Temperature: 1.050000 Total energy: -550.796143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.796143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.366370 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.008 local terms energy: -152.688849 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -550.019607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.179361 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.005 local terms energy: -150.641223 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -51.049 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -477.693266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.693266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.558263 (E_RNA) where: Base-Base interactions energy: -354.946 where: short stacking energy: -134.185 Base-Backbone interact. energy: 2.122 local terms energy: -126.733917 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -528.557304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.557304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.056409 (E_RNA) where: Base-Base interactions energy: -377.143 where: short stacking energy: -143.104 Base-Backbone interact. energy: -0.015 local terms energy: -152.898690 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.022 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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -518.753754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.753754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.475198 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.006 local terms energy: -140.399738 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -394.724084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.724084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.585679 (E_RNA) where: Base-Base interactions energy: -281.068 where: short stacking energy: -102.340 Base-Backbone interact. energy: -1.234 local terms energy: -123.484336 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -435.883232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.883232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.170282 (E_RNA) where: Base-Base interactions energy: -310.695 where: short stacking energy: -117.811 Base-Backbone interact. energy: 0.160 local terms energy: -127.635231 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -551.692474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.692474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.941990 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.129 local terms energy: -152.570447 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.202 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: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -571.871854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.483134 (E_RNA) where: Base-Base interactions energy: -409.143 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.005 local terms energy: -163.334988 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -51.219 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: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -542.214179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.214179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.519512 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.146 local terms energy: -158.136099 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.017 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -545.532859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.532859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.971331 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.004 local terms energy: -155.343807 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -549.565081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.565081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.935906 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.294 local terms energy: -151.267885 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -541.052103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.052103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.908411 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.575 local terms energy: -154.212952 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -461.494369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.494369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.872696 (E_RNA) where: Base-Base interactions energy: -330.214 where: short stacking energy: -112.912 Base-Backbone interact. energy: 0.504 local terms energy: -133.163147 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -532.276377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.276377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.948850 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -150.245 Base-Backbone interact. energy: -0.013 local terms energy: -142.783982 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -418.282390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.282390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.825284 (E_RNA) where: Base-Base interactions energy: -300.099 where: short stacking energy: -103.093 Base-Backbone interact. energy: -0.216 local terms energy: -123.509895 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -431.707325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.707325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.768518 (E_RNA) where: Base-Base interactions energy: -303.442 where: short stacking energy: -103.554 Base-Backbone interact. energy: -0.556 local terms energy: -130.770637 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 3.061 (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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -575.764865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.106927 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.001 local terms energy: -168.592640 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -51.608 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: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -556.261815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.261815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.316782 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -144.508 Base-Backbone interact. energy: -0.059 local terms energy: -165.724573 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -553.063204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.063204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.400480 (E_RNA) where: Base-Base interactions energy: -393.766 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.042 local terms energy: -159.592919 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.231 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: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -532.982962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.982962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458304 (E_RNA) where: Base-Base interactions energy: -390.442 where: short stacking energy: -146.986 Base-Backbone interact. energy: -0.039 local terms energy: -142.976828 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -48.198 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: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -548.475530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.475530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.875278 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.001 local terms energy: -163.052668 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.482 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -530.025865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.025865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.637133 (E_RNA) where: Base-Base interactions energy: -382.743 where: short stacking energy: -147.969 Base-Backbone interact. energy: -0.004 local terms energy: -147.889355 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.388 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -544.546347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.546347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.540691 (E_RNA) where: Base-Base interactions energy: -389.394 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.044 local terms energy: -156.102258 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -51.333 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -456.842613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.842613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.549454 (E_RNA) where: Base-Base interactions energy: -334.219 where: short stacking energy: -122.143 Base-Backbone interact. energy: -0.292 local terms energy: -124.039140 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -445.257895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.257895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.414730 (E_RNA) where: Base-Base interactions energy: -331.056 where: short stacking energy: -119.110 Base-Backbone interact. energy: -0.202 local terms energy: -119.157191 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -37.283 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -411.453854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.453854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.705725 (E_RNA) where: Base-Base interactions energy: -300.123 where: short stacking energy: -98.485 Base-Backbone interact. energy: 0.980 local terms energy: -125.562198 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 13.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -570.945035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.168581 (E_RNA) where: Base-Base interactions energy: -410.453 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.012 local terms energy: -160.703570 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.392 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: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -561.290052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.290052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656264 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.000 local terms energy: -160.016647 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -49.023 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: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -552.691357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148893 (E_RNA) where: Base-Base interactions energy: -396.650 where: short stacking energy: -152.271 Base-Backbone interact. energy: 0.652 local terms energy: -157.151482 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -47.726 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -545.098421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.098421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.453995 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.001 local terms energy: -156.068462 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -50.557 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: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -520.267306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.267306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.325619 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.286 local terms energy: -144.427544 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -540.565472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.565472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727069 (E_RNA) where: Base-Base interactions energy: -384.362 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.004 local terms energy: -156.360826 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -46.257 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -521.874937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.874937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.263417 (E_RNA) where: Base-Base interactions energy: -387.173 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.279 local terms energy: -134.810903 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -49.554 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: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -443.418408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.418408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.146262 (E_RNA) where: Base-Base interactions energy: -322.520 where: short stacking energy: -116.393 Base-Backbone interact. energy: 1.318 local terms energy: -124.944893 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -446.776559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.776559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.404908 (E_RNA) where: Base-Base interactions energy: -332.723 where: short stacking energy: -123.861 Base-Backbone interact. energy: 1.220 local terms energy: -118.901874 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -389.888314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.888314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.828072 (E_RNA) where: Base-Base interactions energy: -294.582 where: short stacking energy: -108.194 Base-Backbone interact. energy: -0.365 local terms energy: -106.881215 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 11.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -576.377070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.824741 (E_RNA) where: Base-Base interactions energy: -407.472 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.001 local terms energy: -169.351806 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.060 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: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -556.512592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.512592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.867517 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.003 local terms energy: -151.842633 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -51.167 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -560.377375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.836288 (E_RNA) where: Base-Base interactions energy: -402.496 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.001 local terms energy: -158.883470 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -538.100263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.658036 (E_RNA) where: Base-Base interactions energy: -382.464 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.004 local terms energy: -156.589839 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.558 (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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -538.423288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.423288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805993 (E_RNA) where: Base-Base interactions energy: -383.512 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.011 local terms energy: -155.283079 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -48.793 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: 186 Temperature: 1.150000 Total energy: -530.465167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.465167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.313204 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -143.838 Base-Backbone interact. energy: 0.143 local terms energy: -146.504234 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.655 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: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -524.225674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.225674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.653310 (E_RNA) where: Base-Base interactions energy: -383.294 where: short stacking energy: -139.382 Base-Backbone interact. energy: -0.009 local terms energy: -141.350074 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -47.089 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: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -456.586574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.586574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.939623 (E_RNA) where: Base-Base interactions energy: -326.038 where: short stacking energy: -109.842 Base-Backbone interact. energy: 0.060 local terms energy: -132.961680 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -466.189298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.189298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.149098 (E_RNA) where: Base-Base interactions energy: -333.675 where: short stacking energy: -120.268 Base-Backbone interact. energy: 1.078 local terms energy: -137.551529 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -395.166588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.166588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.576188 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -96.774 Base-Backbone interact. energy: 0.542 local terms energy: -112.885064 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -571.884695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.884695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269545 (E_RNA) where: Base-Base interactions energy: -411.031 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.002 local terms energy: -161.236667 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -51.028 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -570.765993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.765993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355579 (E_RNA) where: Base-Base interactions energy: -408.942 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.001 local terms energy: -162.412639 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.742 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: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -564.260758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.260758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496241 (E_RNA) where: Base-Base interactions energy: -400.290 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.001 local terms energy: -164.205057 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -51.200 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -548.171723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.171723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548797 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.001 local terms energy: -151.090009 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -534.954041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.954041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.718017 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -151.338 Base-Backbone interact. energy: 0.203 local terms energy: -145.357737 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -533.229650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.229650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.927390 (E_RNA) where: Base-Base interactions energy: -380.702 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.025 local terms energy: -153.200492 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -49.091 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: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -524.567405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.567405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.271909 (E_RNA) where: Base-Base interactions energy: -381.162 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.002 local terms energy: -144.108328 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -476.095853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.095853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.854389 (E_RNA) where: Base-Base interactions energy: -352.529 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.140 local terms energy: -125.185063 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -424.048611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.048611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.447022 (E_RNA) where: Base-Base interactions energy: -314.478 where: short stacking energy: -105.437 Base-Backbone interact. energy: -0.591 local terms energy: -113.377930 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 4.398 (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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -407.053821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.053821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.035202 (E_RNA) where: Base-Base interactions energy: -294.865 where: short stacking energy: -99.623 Base-Backbone interact. energy: 4.033 local terms energy: -120.202903 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -574.467391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.467391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.776671 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.001 local terms energy: -161.423435 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -50.736 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -570.417553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.417553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786565 (E_RNA) where: Base-Base interactions energy: -407.290 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.001 local terms energy: -163.495845 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.059 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -557.440522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.440522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.740977 (E_RNA) where: Base-Base interactions energy: -396.229 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.070 local terms energy: -161.442316 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -48.824 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -559.166735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.166735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.503211 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.280 local terms energy: -159.838847 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.410 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -544.936544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.936544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038194 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -144.548 Base-Backbone interact. energy: -0.443 local terms energy: -168.244582 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -521.471182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.471182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.910526 (E_RNA) where: Base-Base interactions energy: -381.500 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.304 local terms energy: -140.106684 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -46.898 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: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -533.045549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.045549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.886710 (E_RNA) where: Base-Base interactions energy: -384.065 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.597 local terms energy: -149.225192 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -467.323852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.323852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.406211 (E_RNA) where: Base-Base interactions energy: -337.549 where: short stacking energy: -132.413 Base-Backbone interact. energy: -1.063 local terms energy: -131.794447 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -426.738582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.738582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.621898 (E_RNA) where: Base-Base interactions energy: -322.262 where: short stacking energy: -110.103 Base-Backbone interact. energy: 0.104 local terms energy: -108.464141 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 3.883 (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: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -400.007797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.007797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.309995 (E_RNA) where: Base-Base interactions energy: -285.355 where: short stacking energy: -98.831 Base-Backbone interact. energy: -0.389 local terms energy: -118.566123 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 4.302 (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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -575.594499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.594499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.782493 (E_RNA) where: Base-Base interactions energy: -410.214 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.001 local terms energy: -165.567899 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.721 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: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -561.322522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.698803 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.289 local terms energy: -165.098564 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -48.267 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: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -551.185566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742623 (E_RNA) where: Base-Base interactions energy: -395.670 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.001 local terms energy: -156.071404 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.038 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -546.715595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.715595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173317 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.124 local terms energy: -157.238785 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -550.988439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.988439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169930 (E_RNA) where: Base-Base interactions energy: -391.582 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.001 local terms energy: -159.586793 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -51.641 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: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -554.461974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775693 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.123 local terms energy: -159.439867 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -513.576309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.576309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.025267 (E_RNA) where: Base-Base interactions energy: -377.032 where: short stacking energy: -147.155 Base-Backbone interact. energy: 0.697 local terms energy: -137.690358 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -44.620 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -475.927539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.927539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.671331 (E_RNA) where: Base-Base interactions energy: -344.328 where: short stacking energy: -121.233 Base-Backbone interact. energy: 2.620 local terms energy: -134.963656 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -443.685912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.685912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.627038 (E_RNA) where: Base-Base interactions energy: -330.839 where: short stacking energy: -115.429 Base-Backbone interact. energy: -0.231 local terms energy: -115.556508 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -427.435723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.435723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.939965 (E_RNA) where: Base-Base interactions energy: -308.487 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.404 local terms energy: -122.048919 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -573.403524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.403524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.811054 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.238 local terms energy: -164.248112 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -48.442 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -550.902408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.902408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.161441 (E_RNA) where: Base-Base interactions energy: -395.558 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.086 local terms energy: -155.520273 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -562.988966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.988966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.181582 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.575 local terms energy: -158.434341 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.285 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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -554.501260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.501260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.931129 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.004 local terms energy: -148.597139 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.965 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: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -545.249914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.249914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572886 (E_RNA) where: Base-Base interactions energy: -390.489 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.003 local terms energy: -155.080883 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -50.734 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -542.751025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.751025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.299136 (E_RNA) where: Base-Base interactions energy: -396.134 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.003 local terms energy: -147.162292 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -48.545 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: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -525.231068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.231068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.601885 (E_RNA) where: Base-Base interactions energy: -384.599 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.002 local terms energy: -141.000780 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -47.410 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -457.244614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.244614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.990388 (E_RNA) where: Base-Base interactions energy: -337.320 where: short stacking energy: -124.080 Base-Backbone interact. energy: 5.843 local terms energy: -129.512801 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -426.656386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.656386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.990882 (E_RNA) where: Base-Base interactions energy: -309.811 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.421 local terms energy: -119.758613 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 3.334 (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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -417.995121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.995121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.934372 (E_RNA) where: Base-Base interactions energy: -303.600 where: short stacking energy: -106.548 Base-Backbone interact. energy: 0.905 local terms energy: -119.238697 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 3.939 (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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -571.595001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.911887 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.009 local terms energy: -168.405928 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.922 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -557.394625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.394625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.717471 (E_RNA) where: Base-Base interactions energy: -401.324 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.130 local terms energy: -156.263426 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.826 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: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -558.233342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.233342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516108 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.002 local terms energy: -155.837006 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -553.143088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.755244 (E_RNA) where: Base-Base interactions energy: -387.335 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.001 local terms energy: -166.419756 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -47.430 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: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -541.968593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.437821 (E_RNA) where: Base-Base interactions energy: -388.715 where: short stacking energy: -151.371 Base-Backbone interact. energy: -1.177 local terms energy: -152.545020 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.628 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -536.362703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.362703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.812692 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.003 local terms energy: -150.244687 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.252 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -537.115881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.115881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.314842 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.008 local terms energy: -147.198567 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -48.577 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: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -452.890733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.890733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.224787 (E_RNA) where: Base-Base interactions energy: -336.318 where: short stacking energy: -126.684 Base-Backbone interact. energy: -1.136 local terms energy: -118.770926 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 3.334 (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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -437.164077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.164077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.358604 (E_RNA) where: Base-Base interactions energy: -309.059 where: short stacking energy: -115.393 Base-Backbone interact. energy: -0.203 local terms energy: -131.096698 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -432.190823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.190823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.708080 (E_RNA) where: Base-Base interactions energy: -324.097 where: short stacking energy: -110.358 Base-Backbone interact. energy: -0.020 local terms energy: -110.591052 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -566.100324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.100324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339766 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.004 local terms energy: -168.189027 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -50.757 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: 192 Temperature: 0.950000 Total energy: -556.491509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.491509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.719602 (E_RNA) where: Base-Base interactions energy: -397.460 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.047 local terms energy: -159.212639 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -53.380 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -556.351055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.351055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.646005 (E_RNA) where: Base-Base interactions energy: -392.265 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.005 local terms energy: -164.376084 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -49.962 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -548.365893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.365893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.469032 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.002 local terms energy: -152.855679 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.172 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -553.220119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.220119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101295 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.001 local terms energy: -160.407878 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.306 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: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -547.119406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.119406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.483041 (E_RNA) where: Base-Base interactions energy: -390.500 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.125 local terms energy: -156.858112 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.508 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -528.195862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.288698 (E_RNA) where: Base-Base interactions energy: -372.715 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.007 local terms energy: -156.566907 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -466.790259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.790259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.207410 (E_RNA) where: Base-Base interactions energy: -336.438 where: short stacking energy: -119.900 Base-Backbone interact. energy: 1.386 local terms energy: -135.155491 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -449.340976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.340976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.738575 (E_RNA) where: Base-Base interactions energy: -324.921 where: short stacking energy: -112.674 Base-Backbone interact. energy: 2.493 local terms energy: -130.310656 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -453.469560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.469560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.086607 (E_RNA) where: Base-Base interactions energy: -330.178 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.035 local terms energy: -124.874396 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -565.834969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.834969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.174866 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -152.132 Base-Backbone interact. energy: 1.000 local terms energy: -160.795374 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -51.828 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: 193 Temperature: 0.950000 Total energy: -559.546626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.546626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639315 (E_RNA) where: Base-Base interactions energy: -407.711 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.002 local terms energy: -153.680301 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -564.688167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.688167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.908811 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.000 local terms energy: -161.617517 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -51.627 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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -543.131986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.131986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.551499 (E_RNA) where: Base-Base interactions energy: -393.036 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.001 local terms energy: -150.514867 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -48.730 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: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -543.283739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.626170 (E_RNA) where: Base-Base interactions energy: -398.518 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.001 local terms energy: -145.107338 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -46.908 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: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -539.327819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.327819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.534153 (E_RNA) where: Base-Base interactions energy: -393.173 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.004 local terms energy: -146.357642 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.353 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: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -523.983817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.983817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.372633 (E_RNA) where: Base-Base interactions energy: -380.633 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.002 local terms energy: -143.736935 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -45.508 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -467.718478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.718478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.314539 (E_RNA) where: Base-Base interactions energy: -329.226 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.810 local terms energy: -139.277804 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -39.660 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: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -451.323779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.323779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.834730 (E_RNA) where: Base-Base interactions energy: -345.442 where: short stacking energy: -126.179 Base-Backbone interact. energy: 3.563 local terms energy: -110.954927 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -4.957 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -437.561650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.561650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.632862 (E_RNA) where: Base-Base interactions energy: -318.810 where: short stacking energy: -115.976 Base-Backbone interact. energy: 0.152 local terms energy: -121.974282 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -32.647 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -572.888345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.888345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.014988 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.588 local terms energy: -161.173730 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.982 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: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -561.525395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.525395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512225 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.001 local terms energy: -158.536423 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -551.813095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.813095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168306 (E_RNA) where: Base-Base interactions energy: -399.510 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.043 local terms energy: -152.615097 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.117 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: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -546.220253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.220253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.431956 (E_RNA) where: Base-Base interactions energy: -394.501 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.280 local terms energy: -151.774606 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -536.990423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.201300 (E_RNA) where: Base-Base interactions energy: -387.151 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.080 local terms energy: -149.970248 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -46.673 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -527.022654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.238369 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.001 local terms energy: -140.838339 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.328 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: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -519.327928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.327928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.732350 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.005 local terms energy: -131.350656 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -460.838612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.838612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.648271 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -127.906 Base-Backbone interact. energy: 2.774 local terms energy: -131.517032 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -455.674008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.674008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.341874 (E_RNA) where: Base-Base interactions energy: -325.414 where: short stacking energy: -105.882 Base-Backbone interact. energy: -0.114 local terms energy: -134.814051 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -443.131854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.131854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.305483 (E_RNA) where: Base-Base interactions energy: -326.939 where: short stacking energy: -117.878 Base-Backbone interact. energy: 0.656 local terms energy: -121.022725 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -42.243 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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -569.743096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.743096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927504 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.010 local terms energy: -160.471552 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -566.032536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.378735 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.631 local terms energy: -162.846322 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -52.164 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -550.715971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.715971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.096661 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -150.324 Base-Backbone interact. energy: 0.181 local terms energy: -154.879290 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -545.824215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.824215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.143545 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.001 local terms energy: -153.238745 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.894 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -537.791428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.791428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.187057 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.002 local terms energy: -161.414404 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -536.442013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.442013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.803894 (E_RNA) where: Base-Base interactions energy: -389.192 where: short stacking energy: -144.830 Base-Backbone interact. energy: -0.001 local terms energy: -147.610939 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.821 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: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -537.070612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.070612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.749188 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.010 local terms energy: -148.021087 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -462.167982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.167982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.133523 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -104.477 Base-Backbone interact. energy: 0.350 local terms energy: -134.837655 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -452.034604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.034604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.208099 (E_RNA) where: Base-Base interactions energy: -329.047 where: short stacking energy: -115.932 Base-Backbone interact. energy: 0.521 local terms energy: -130.681889 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 7.173 (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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -447.290233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.290233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.981426 (E_RNA) where: Base-Base interactions energy: -330.785 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.577 local terms energy: -120.619455 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -567.409790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.409790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.673429 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.011 local terms energy: -162.401766 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -48.008 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: 196 Temperature: 0.950000 Total energy: -570.209209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.209209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543779 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.000 local terms energy: -164.270627 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -51.486 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -550.421833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.421833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.710223 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.019 local terms energy: -152.354165 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.274 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -554.026470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.026470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.190471 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.001 local terms energy: -159.827628 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.290 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: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -532.113804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.113804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.518164 (E_RNA) where: Base-Base interactions energy: -389.729 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.127 local terms energy: -142.662178 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -48.052 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: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -535.232043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.232043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.736012 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -142.985 Base-Backbone interact. energy: -0.001 local terms energy: -154.209064 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -544.293235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.293235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.786185 (E_RNA) where: Base-Base interactions energy: -397.832 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.001 local terms energy: -146.953273 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -50.978 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -463.522928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.522928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.284403 (E_RNA) where: Base-Base interactions energy: -353.342 where: short stacking energy: -124.870 Base-Backbone interact. energy: 0.719 local terms energy: -112.661395 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -36.019 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -464.547212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.547212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.653609 (E_RNA) where: Base-Base interactions energy: -342.362 where: short stacking energy: -123.436 Base-Backbone interact. energy: -1.728 local terms energy: -121.563512 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -451.282336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.282336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.867576 (E_RNA) where: Base-Base interactions energy: -328.692 where: short stacking energy: -120.534 Base-Backbone interact. energy: -0.106 local terms energy: -128.069470 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -567.625173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.625173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.871722 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.002 local terms energy: -167.532245 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -49.832 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: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -569.906613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.906613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224567 (E_RNA) where: Base-Base interactions energy: -400.000 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.005 local terms energy: -170.219164 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -53.043 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -563.719371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.719371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944653 (E_RNA) where: Base-Base interactions energy: -398.062 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.001 local terms energy: -165.881696 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.720 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: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -540.962040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.962040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.161042 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.005 local terms energy: -155.563230 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -547.967161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.381925 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.293 local terms energy: -147.305097 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -538.918136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.918136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.635711 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.002 local terms energy: -147.457880 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -537.528074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.528074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.046124 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.005 local terms energy: -152.877590 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -48.215 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -460.946511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.946511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.040529 (E_RNA) where: Base-Base interactions energy: -337.128 where: short stacking energy: -124.846 Base-Backbone interact. energy: -0.692 local terms energy: -128.220419 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -455.158801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.158801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.263128 (E_RNA) where: Base-Base interactions energy: -332.863 where: short stacking energy: -121.972 Base-Backbone interact. energy: -0.119 local terms energy: -126.281167 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 4.104 (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: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -434.187959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.187959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.188526 (E_RNA) where: Base-Base interactions energy: -325.483 where: short stacking energy: -113.952 Base-Backbone interact. energy: 0.073 local terms energy: -109.778539 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -570.228386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.228386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485819 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.041 local terms energy: -163.694642 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -50.519 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -561.365703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.365703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.885326 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.006 local terms energy: -160.253875 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -568.158377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368430 (E_RNA) where: Base-Base interactions energy: -400.116 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.003 local terms energy: -168.250191 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -543.093373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.221013 (E_RNA) where: Base-Base interactions energy: -392.659 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.024 local terms energy: -150.586323 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.128 (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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -548.726935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.726935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.098587 (E_RNA) where: Base-Base interactions energy: -391.070 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.003 local terms energy: -158.024867 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -532.199767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.199767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.479231 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.002 local terms energy: -138.893058 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -525.791421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.791421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.432916 (E_RNA) where: Base-Base interactions energy: -375.913 where: short stacking energy: -143.933 Base-Backbone interact. energy: -0.001 local terms energy: -150.518701 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -50.596 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: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -457.552535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.552535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.036098 (E_RNA) where: Base-Base interactions energy: -345.197 where: short stacking energy: -121.566 Base-Backbone interact. energy: 4.136 local terms energy: -118.975025 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -464.956080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.956080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.689663 (E_RNA) where: Base-Base interactions energy: -339.604 where: short stacking energy: -112.523 Base-Backbone interact. energy: -0.327 local terms energy: -126.758962 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -443.913333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.913333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.721540 (E_RNA) where: Base-Base interactions energy: -323.830 where: short stacking energy: -120.999 Base-Backbone interact. energy: -0.226 local terms energy: -126.665787 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -39.600 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: 199 Temperature: 0.900000 Total energy: -571.393896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.393896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.670284 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.001 local terms energy: -164.537844 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.698 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -565.658830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.658830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.688134 (E_RNA) where: Base-Base interactions energy: -409.607 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.005 local terms energy: -156.075938 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -562.160713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621728 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.002 local terms energy: -164.726686 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -51.860 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -554.376208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.376208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794476 (E_RNA) where: Base-Base interactions energy: -401.362 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.005 local terms energy: -153.427951 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -544.027319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.405044 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.002 local terms energy: -148.919804 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -537.874683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.874683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.200505 (E_RNA) where: Base-Base interactions energy: -391.978 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.001 local terms energy: -146.221444 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -51.262 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -521.191153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.191153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.648103 (E_RNA) where: Base-Base interactions energy: -387.970 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.000 local terms energy: -133.677769 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -473.159090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.159090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.563864 (E_RNA) where: Base-Base interactions energy: -346.817 where: short stacking energy: -130.283 Base-Backbone interact. energy: 0.724 local terms energy: -129.470929 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -435.901771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.901771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.624117 (E_RNA) where: Base-Base interactions energy: -319.476 where: short stacking energy: -119.659 Base-Backbone interact. energy: -1.497 local terms energy: -120.651114 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 5.722 (S_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: 199 Temperature: 1.350000 Total energy: -463.923587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.923587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.984823 (E_RNA) where: Base-Base interactions energy: -339.426 where: short stacking energy: -127.160 Base-Backbone interact. energy: -0.834 local terms energy: -125.724339 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -575.785264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162372 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.122 local terms energy: -164.260882 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -52.345 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: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -561.451703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010709 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -152.892 Base-Backbone interact. energy: 0.195 local terms energy: -161.986066 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -565.749775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.749775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.491754 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.002 local terms energy: -165.188179 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -51.248 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -552.060945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.060945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.411045 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.011 local terms energy: -154.397143 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.900 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: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -536.497152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.497152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.759200 (E_RNA) where: Base-Base interactions energy: -393.937 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.005 local terms energy: -142.817710 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -47.876 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -525.872308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.872308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.396926 (E_RNA) where: Base-Base interactions energy: -374.743 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.004 local terms energy: -152.968121 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -528.383095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.383095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657087 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.010 local terms energy: -145.828190 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -50.857 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -471.046623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.046623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.034324 (E_RNA) where: Base-Base interactions energy: -347.491 where: short stacking energy: -131.052 Base-Backbone interact. energy: -1.393 local terms energy: -124.774081 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -463.818628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.818628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.880398 (E_RNA) where: Base-Base interactions energy: -337.610 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.309 local terms energy: -126.961661 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -36.635 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: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -445.325126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.325126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.620142 (E_RNA) where: Base-Base interactions energy: -331.919 where: short stacking energy: -117.024 Base-Backbone interact. energy: -0.257 local terms energy: -115.444094 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -570.544773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.544773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801926 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.003 local terms energy: -159.699506 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -51.698 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -562.358336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.358336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.870437 (E_RNA) where: Base-Base interactions energy: -398.572 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.000 local terms energy: -164.298010 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -50.783 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: 201 Temperature: 1.000000 Total energy: -558.940954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.940954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.297584 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.002 local terms energy: -149.007759 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.977 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -559.513717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.513717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.619445 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.122 local terms energy: -159.768582 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -49.354 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: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -542.600371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.600371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.804543 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.002 local terms energy: -145.595338 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -48.886 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: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -535.439343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.439343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.700977 (E_RNA) where: Base-Base interactions energy: -389.336 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.014 local terms energy: -146.350528 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -47.125 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: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -522.400683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.400683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.418890 (E_RNA) where: Base-Base interactions energy: -377.229 where: short stacking energy: -139.024 Base-Backbone interact. energy: -0.003 local terms energy: -146.189355 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -480.326637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.326637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.275907 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -123.474 Base-Backbone interact. energy: 0.692 local terms energy: -138.190327 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -457.070385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.070385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.621038 (E_RNA) where: Base-Base interactions energy: -340.483 where: short stacking energy: -126.407 Base-Backbone interact. energy: -0.533 local terms energy: -117.604545 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -446.590603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.590603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.089264 (E_RNA) where: Base-Base interactions energy: -320.630 where: short stacking energy: -118.430 Base-Backbone interact. energy: 0.270 local terms energy: -129.728319 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -571.813056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.813056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230285 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.004 local terms energy: -160.572410 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -562.209441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.209441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.374312 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -158.268 Base-Backbone interact. energy: 0.054 local terms energy: -156.409777 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.180 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -559.510242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.510242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.943140 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.001 local terms energy: -161.479104 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -47.945 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -546.587363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.587363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.063690 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -151.025 Base-Backbone interact. energy: 1.326 local terms energy: -148.268839 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -51.301 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: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -547.236159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.236159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.425982 (E_RNA) where: Base-Base interactions energy: -393.409 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.001 local terms energy: -154.015813 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.281 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: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -536.669498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.669498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.900729 (E_RNA) where: Base-Base interactions energy: -379.647 where: short stacking energy: -134.320 Base-Backbone interact. energy: -0.001 local terms energy: -158.833047 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -524.608176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.608176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.369801 (E_RNA) where: Base-Base interactions energy: -375.527 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.076 local terms energy: -149.767071 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -478.038781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.038781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.892480 (E_RNA) where: Base-Base interactions energy: -354.286 where: short stacking energy: -123.650 Base-Backbone interact. energy: -0.109 local terms energy: -125.497072 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -470.655955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.655955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.689419 (E_RNA) where: Base-Base interactions energy: -330.105 where: short stacking energy: -124.769 Base-Backbone interact. energy: 4.216 local terms energy: -148.800667 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -430.935066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.935066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.555835 (E_RNA) where: Base-Base interactions energy: -320.481 where: short stacking energy: -113.451 Base-Backbone interact. energy: 0.133 local terms energy: -116.207219 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -567.600591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.600591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965694 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.043 local terms energy: -159.350343 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.667 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -561.369212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.536260 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.041 local terms energy: -152.095643 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -51.142 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: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -557.158764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.158764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454111 (E_RNA) where: Base-Base interactions energy: -398.262 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.167 local terms energy: -159.024950 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -52.526 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: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -555.224436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.224436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.059519 (E_RNA) where: Base-Base interactions energy: -389.533 where: short stacking energy: -152.795 Base-Backbone interact. energy: -0.000 local terms energy: -166.526510 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.951 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: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -550.762571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.762571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135687 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.281 local terms energy: -146.634503 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -48.524 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: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -526.936624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.936624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.258023 (E_RNA) where: Base-Base interactions energy: -374.975 where: short stacking energy: -143.452 Base-Backbone interact. energy: -0.264 local terms energy: -152.019465 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -47.929 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -525.923579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.923579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.461337 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.010 local terms energy: -144.995824 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -47.469 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -453.793769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.793769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.624623 (E_RNA) where: Base-Base interactions energy: -336.355 where: short stacking energy: -118.610 Base-Backbone interact. energy: 0.447 local terms energy: -124.715993 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -452.910534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.910534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.849673 (E_RNA) where: Base-Base interactions energy: -332.664 where: short stacking energy: -110.711 Base-Backbone interact. energy: 0.332 local terms energy: -122.517327 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -35.067 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: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -433.348913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.348913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.207323 (E_RNA) where: Base-Base interactions energy: -323.629 where: short stacking energy: -120.931 Base-Backbone interact. energy: 2.614 local terms energy: -117.192299 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -566.794049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.893684 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.001 local terms energy: -163.369009 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -561.802506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.802506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.980531 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.004 local terms energy: -153.706549 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -560.471037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.974703 (E_RNA) where: Base-Base interactions energy: -398.576 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.175 local terms energy: -163.678554 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -550.195423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.195423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.376454 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.001 local terms energy: -160.156119 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.742 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -545.998010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.998010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.470954 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -149.037 Base-Backbone interact. energy: -0.017 local terms energy: -155.089335 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -50.155 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -535.595226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.595226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.806315 (E_RNA) where: Base-Base interactions energy: -389.612 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.150 local terms energy: -146.043695 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -48.496 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: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -524.671379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.671379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.038924 (E_RNA) where: Base-Base interactions energy: -395.516 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.043 local terms energy: -129.479372 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -46.714 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -481.512983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.512983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.644952 (E_RNA) where: Base-Base interactions energy: -347.395 where: short stacking energy: -124.063 Base-Backbone interact. energy: -1.548 local terms energy: -135.701435 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -452.604628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.604628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.381083 (E_RNA) where: Base-Base interactions energy: -334.809 where: short stacking energy: -113.203 Base-Backbone interact. energy: 0.419 local terms energy: -120.990954 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -36.387 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -447.134255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.134255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.852956 (E_RNA) where: Base-Base interactions energy: -327.999 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.075 local terms energy: -122.778406 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -567.254964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.254964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.383099 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.001 local terms energy: -169.422779 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -49.726 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -573.560301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.560301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.878918 (E_RNA) where: Base-Base interactions energy: -406.603 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.000 local terms energy: -168.872026 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -556.680231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.680231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913662 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.004 local terms energy: -154.962980 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -45.925 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -551.763050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.763050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959946 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.003 local terms energy: -154.042852 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.118 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -547.195025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.195025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.464081 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.240 local terms energy: -159.326052 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -49.288 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: 205 Temperature: 1.150000 Total energy: -540.834216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.105569 (E_RNA) where: Base-Base interactions energy: -392.515 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.239 local terms energy: -148.351786 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.943 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -527.698950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.698950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.597904 (E_RNA) where: Base-Base interactions energy: -380.964 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.010 local terms energy: -147.624388 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -478.803493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.803493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.832347 (E_RNA) where: Base-Base interactions energy: -346.550 where: short stacking energy: -130.361 Base-Backbone interact. energy: -0.655 local terms energy: -132.626654 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -461.618685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.618685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.531816 (E_RNA) where: Base-Base interactions energy: -339.888 where: short stacking energy: -122.638 Base-Backbone interact. energy: 0.339 local terms energy: -123.982767 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -441.585183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.585183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.555791 (E_RNA) where: Base-Base interactions energy: -333.438 where: short stacking energy: -119.010 Base-Backbone interact. energy: -0.142 local terms energy: -110.976231 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -36.548 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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -577.002386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.290719 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.300 local terms energy: -172.287463 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -51.672 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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -576.275117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.275117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.635854 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.577 local terms energy: -160.849704 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.746 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: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -556.859970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.859970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.951599 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.291 local terms energy: -151.725367 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.459 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: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -549.210054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.210054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.639249 (E_RNA) where: Base-Base interactions energy: -387.643 where: short stacking energy: -148.809 Base-Backbone interact. energy: 0.439 local terms energy: -162.434944 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -548.051009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.543932 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.001 local terms energy: -156.372061 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -48.360 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -541.238353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.796194 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.000 local terms energy: -154.821159 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.537 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: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -477.541468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.541468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.529919 (E_RNA) where: Base-Base interactions energy: -354.117 where: short stacking energy: -121.809 Base-Backbone interact. energy: -0.010 local terms energy: -125.402821 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -531.666800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.666800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.038923 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.003 local terms energy: -151.031821 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -432.997337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.997337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.226392 (E_RNA) where: Base-Base interactions energy: -315.404 where: short stacking energy: -114.795 Base-Backbone interact. energy: 0.923 local terms energy: -120.745903 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -442.069242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.069242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.220046 (E_RNA) where: Base-Base interactions energy: -320.114 where: short stacking energy: -125.961 Base-Backbone interact. energy: -0.206 local terms energy: -128.900381 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -569.027125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.258467 (E_RNA) where: Base-Base interactions energy: -404.793 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.012 local terms energy: -164.718053 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.231 (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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -559.478262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.478262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.820398 (E_RNA) where: Base-Base interactions energy: -401.023 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.003 local terms energy: -158.794356 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.887 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -562.636712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.636712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.869727 (E_RNA) where: Base-Base interactions energy: -407.932 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.004 local terms energy: -157.173645 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -552.647041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.647041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490571 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.002 local terms energy: -157.974241 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.224 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: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -553.312559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.312559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.357347 (E_RNA) where: Base-Base interactions energy: -395.608 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.001 local terms energy: -157.747643 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -51.199 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -532.826905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.826905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.146579 (E_RNA) where: Base-Base interactions energy: -387.384 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.004 local terms energy: -145.758281 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -501.099242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.099242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.532545 (E_RNA) where: Base-Base interactions energy: -356.591 where: short stacking energy: -134.758 Base-Backbone interact. energy: -0.976 local terms energy: -145.965966 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 2.433 (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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -527.540680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.540680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.218056 (E_RNA) where: Base-Base interactions energy: -387.411 where: short stacking energy: -138.906 Base-Backbone interact. energy: -0.004 local terms energy: -140.802487 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -457.734017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.734017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.964350 (E_RNA) where: Base-Base interactions energy: -342.112 where: short stacking energy: -123.539 Base-Backbone interact. energy: 0.198 local terms energy: -119.050167 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -442.616459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.616459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.720223 (E_RNA) where: Base-Base interactions energy: -330.647 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.151 local terms energy: -114.922597 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -569.840423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.840423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152098 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.001 local terms energy: -167.879728 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.191 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: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -564.406836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.406836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.708028 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.001 local terms energy: -162.187513 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.917 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -556.356338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.356338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.622174 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.001 local terms energy: -154.318588 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -556.766893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.345712 (E_RNA) where: Base-Base interactions energy: -392.965 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.046 local terms energy: -164.659734 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -541.178638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.178638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.837789 (E_RNA) where: Base-Base interactions energy: -385.478 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.303 local terms energy: -156.056561 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -535.849700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.849700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429358 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.001 local terms energy: -147.013484 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -524.473355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.473355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.858637 (E_RNA) where: Base-Base interactions energy: -377.544 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.005 local terms energy: -147.309368 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -48.943 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: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -470.370619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.370619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.033512 (E_RNA) where: Base-Base interactions energy: -355.213 where: short stacking energy: -127.132 Base-Backbone interact. energy: -1.594 local terms energy: -123.226979 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -35.756 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: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -457.677801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.677801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.632971 (E_RNA) where: Base-Base interactions energy: -338.042 where: short stacking energy: -125.478 Base-Backbone interact. energy: 4.387 local terms energy: -128.977579 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -37.728 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -451.813654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.813654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.614088 (E_RNA) where: Base-Base interactions energy: -332.434 where: short stacking energy: -116.635 Base-Backbone interact. energy: 0.044 local terms energy: -124.223434 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -571.963651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.963651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.409716 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.001 local terms energy: -165.054283 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -51.873 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -557.616448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.616448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002931 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.042 local terms energy: -157.105241 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.647 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: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -554.287149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.287149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.214794 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -152.711 Base-Backbone interact. energy: -0.013 local terms energy: -156.284751 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -49.586 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: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -555.068670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.068670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.225600 (E_RNA) where: Base-Base interactions energy: -403.689 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.008 local terms energy: -151.528201 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -50.484 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -545.509725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.509725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.848838 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.117 local terms energy: -153.848097 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -46.782 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: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -535.302355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.302355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.438165 (E_RNA) where: Base-Base interactions energy: -384.732 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.302 local terms energy: -150.404358 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.441 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: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -521.133900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.133900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.850094 (E_RNA) where: Base-Base interactions energy: -385.203 where: short stacking energy: -144.300 Base-Backbone interact. energy: 1.626 local terms energy: -138.273314 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.002 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -498.672613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.672613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.728478 (E_RNA) where: Base-Base interactions energy: -363.594 where: short stacking energy: -134.056 Base-Backbone interact. energy: 0.910 local terms energy: -137.044652 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -40.088 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -442.393745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.393745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.177017 (E_RNA) where: Base-Base interactions energy: -336.063 where: short stacking energy: -120.687 Base-Backbone interact. energy: 0.437 local terms energy: -113.550866 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -448.559366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.559366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.265345 (E_RNA) where: Base-Base interactions energy: -327.379 where: short stacking energy: -117.182 Base-Backbone interact. energy: -0.258 local terms energy: -122.628788 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -573.504205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.977184 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.002 local terms energy: -162.861747 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -50.431 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: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -562.354274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.481793 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.001 local terms energy: -160.897350 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -49.794 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: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -559.356322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.356322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.724079 (E_RNA) where: Base-Base interactions energy: -402.939 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.001 local terms energy: -156.784403 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.851 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -540.971714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.971714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.339162 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.630 local terms energy: -146.642072 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -553.979464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.308867 (E_RNA) where: Base-Base interactions energy: -396.120 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.000 local terms energy: -158.188082 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -544.088204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.088204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.356737 (E_RNA) where: Base-Base interactions energy: -382.426 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.004 local terms energy: -161.926682 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.695 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: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -516.474900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.474900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499049 (E_RNA) where: Base-Base interactions energy: -378.823 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.382 local terms energy: -138.294024 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -477.275853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.275853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.914132 (E_RNA) where: Base-Base interactions energy: -352.960 where: short stacking energy: -125.308 Base-Backbone interact. energy: 0.843 local terms energy: -126.796661 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -458.114668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.114668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.087537 (E_RNA) where: Base-Base interactions energy: -344.367 where: short stacking energy: -124.852 Base-Backbone interact. energy: 0.136 local terms energy: -117.856988 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 3.973 (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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -451.140216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.140216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.006366 (E_RNA) where: Base-Base interactions energy: -332.913 where: short stacking energy: -121.444 Base-Backbone interact. energy: 5.001 local terms energy: -127.094666 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -37.335 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: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -567.181772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.181772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312593 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.000 local terms energy: -161.677683 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -569.295461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.295461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465086 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.001 local terms energy: -153.972258 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -48.004 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: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -568.698028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.761141 (E_RNA) where: Base-Base interactions energy: -401.903 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.001 local terms energy: -166.857142 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -51.842 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: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -547.502332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.502332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.958392 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.000 local terms energy: -157.992496 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -47.794 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -535.003151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.003151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.298278 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.014 local terms energy: -154.092283 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.664 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -536.842405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.842405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.312105 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.014 local terms energy: -148.315365 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.146 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: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -522.255057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.255057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.856306 (E_RNA) where: Base-Base interactions energy: -383.576 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.092 local terms energy: -139.188841 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -49.950 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -484.304163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.304163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378504 (E_RNA) where: Base-Base interactions energy: -356.800 where: short stacking energy: -127.601 Base-Backbone interact. energy: -0.233 local terms energy: -132.344981 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -455.085373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.085373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.749601 (E_RNA) where: Base-Base interactions energy: -341.333 where: short stacking energy: -130.181 Base-Backbone interact. energy: 2.405 local terms energy: -122.821800 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -443.913399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.913399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.468032 (E_RNA) where: Base-Base interactions energy: -332.703 where: short stacking energy: -120.385 Base-Backbone interact. energy: 0.455 local terms energy: -114.220819 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -37.078 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: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -564.990264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.990264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602691 (E_RNA) where: Base-Base interactions energy: -405.966 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.001 local terms energy: -159.635208 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.443 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: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -572.656512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.656512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295796 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.004 local terms energy: -169.354027 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -559.141407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.141407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.262148 (E_RNA) where: Base-Base interactions energy: -401.824 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.002 local terms energy: -157.436434 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -51.527 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -553.046182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.422309 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.001 local terms energy: -160.082128 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.372 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: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -540.157293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.157293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.853280 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.280 local terms energy: -147.636835 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -540.756602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.917803 (E_RNA) where: Base-Base interactions energy: -383.624 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.306 local terms energy: -156.987483 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.041 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: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -516.706308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.706308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.233711 (E_RNA) where: Base-Base interactions energy: -375.162 where: short stacking energy: -145.064 Base-Backbone interact. energy: -0.037 local terms energy: -142.034256 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -45.479 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: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -466.426970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.426970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.947627 (E_RNA) where: Base-Base interactions energy: -346.209 where: short stacking energy: -127.086 Base-Backbone interact. energy: -1.082 local terms energy: -120.657214 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -34.594 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: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -455.807733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.807733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.285736 (E_RNA) where: Base-Base interactions energy: -333.867 where: short stacking energy: -124.176 Base-Backbone interact. energy: 0.514 local terms energy: -126.932065 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -444.133291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.133291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.737304 (E_RNA) where: Base-Base interactions energy: -321.832 where: short stacking energy: -118.084 Base-Backbone interact. energy: 0.130 local terms energy: -125.035114 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -569.933075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057996 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.321 local terms energy: -167.791150 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -51.255 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -551.527078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.996075 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.043 local terms energy: -160.196665 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.012 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: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -561.435339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.435339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.451987 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.291 local terms energy: -160.171444 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -550.805402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.805402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.066837 (E_RNA) where: Base-Base interactions energy: -391.721 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.001 local terms energy: -159.345274 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -50.593 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -549.112194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.112194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431560 (E_RNA) where: Base-Base interactions energy: -393.181 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.054 local terms energy: -157.196399 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -529.113424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.113424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.433374 (E_RNA) where: Base-Base interactions energy: -380.348 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.002 local terms energy: -149.083724 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -538.640283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.640283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.230451 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.005 local terms energy: -151.560623 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -46.186 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: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -481.491105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.491105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.834071 (E_RNA) where: Base-Base interactions energy: -349.501 where: short stacking energy: -123.135 Base-Backbone interact. energy: 2.725 local terms energy: -136.058642 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -445.285795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.285795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.741537 (E_RNA) where: Base-Base interactions energy: -327.448 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.178 local terms energy: -121.198603 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -464.718551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.718551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.983304 (E_RNA) where: Base-Base interactions energy: -339.471 where: short stacking energy: -129.739 Base-Backbone interact. energy: -0.044 local terms energy: -128.467704 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -38.549 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -564.148406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.606658 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.002 local terms energy: -159.188435 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.743 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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -562.217018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.217018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.595124 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.002 local terms energy: -158.881068 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -51.108 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -562.571325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.691101 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.001 local terms energy: -165.894508 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.767 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: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -560.386747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.386747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679941 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -152.508 Base-Backbone interact. energy: -0.005 local terms energy: -157.815509 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.660 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -545.196805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.196805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.666495 (E_RNA) where: Base-Base interactions energy: -396.351 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.007 local terms energy: -149.308698 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -49.591 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: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -538.801403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.168854 (E_RNA) where: Base-Base interactions energy: -388.786 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.004 local terms energy: -150.378252 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -46.747 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -491.827761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.827761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.543540 (E_RNA) where: Base-Base interactions energy: -351.525 where: short stacking energy: -123.252 Base-Backbone interact. energy: 2.986 local terms energy: -145.004690 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -537.737051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.737051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.252026 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.022 local terms energy: -135.958498 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -472.186571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.186571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.329457 (E_RNA) where: Base-Base interactions energy: -356.404 where: short stacking energy: -127.088 Base-Backbone interact. energy: 2.600 local terms energy: -119.525201 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -423.018842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.018842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.853249 (E_RNA) where: Base-Base interactions energy: -320.194 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.887 local terms energy: -108.511207 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -568.267750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.267750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.641600 (E_RNA) where: Base-Base interactions energy: -405.039 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.001 local terms energy: -163.601193 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -565.380557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.672142 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.003 local terms energy: -160.235696 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -50.611 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -557.788804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.949494 (E_RNA) where: Base-Base interactions energy: -396.358 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.123 local terms energy: -161.468357 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.071 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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -551.374246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.690075 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.002 local terms energy: -149.460886 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -536.313893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.313893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.560835 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.156 local terms energy: -144.264453 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.401 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -533.716572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.716572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.990487 (E_RNA) where: Base-Base interactions energy: -387.921 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.003 local terms energy: -146.066984 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.305 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: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -479.248439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.248439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.549073 (E_RNA) where: Base-Base interactions energy: -351.276 where: short stacking energy: -130.983 Base-Backbone interact. energy: -0.870 local terms energy: -130.403322 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 3.301 (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: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -539.327021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.327021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.510508 (E_RNA) where: Base-Base interactions energy: -386.101 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.004 local terms energy: -153.405442 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -47.061 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: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -465.247194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.247194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.027179 (E_RNA) where: Base-Base interactions energy: -345.991 where: short stacking energy: -125.723 Base-Backbone interact. energy: 1.773 local terms energy: -124.808871 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -432.139666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.139666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.254006 (E_RNA) where: Base-Base interactions energy: -333.466 where: short stacking energy: -121.965 Base-Backbone interact. energy: 1.240 local terms energy: -111.263135 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -560.392478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787089 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.001 local terms energy: -160.577439 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -566.848164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.848164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.204453 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.004 local terms energy: -165.506578 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -559.723482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.723482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915588 (E_RNA) where: Base-Base interactions energy: -388.708 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.008 local terms energy: -171.199494 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -52.038 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -554.525793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.525793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.234573 (E_RNA) where: Base-Base interactions energy: -397.963 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.002 local terms energy: -157.269230 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.873 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: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -542.551942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.551942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.809499 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.042 local terms energy: -148.290373 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -524.895249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.895249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.752516 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.002 local terms energy: -135.446869 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -525.146687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.146687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.464286 (E_RNA) where: Base-Base interactions energy: -375.662 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.291 local terms energy: -149.511612 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -47.481 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -464.685135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.685135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.075650 (E_RNA) where: Base-Base interactions energy: -334.432 where: short stacking energy: -118.657 Base-Backbone interact. energy: -1.522 local terms energy: -134.121751 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -459.213054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.213054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.013069 (E_RNA) where: Base-Base interactions energy: -339.381 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.477 local terms energy: -122.155744 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -431.272590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.272590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.362996 (E_RNA) where: Base-Base interactions energy: -308.685 where: short stacking energy: -109.496 Base-Backbone interact. energy: -0.118 local terms energy: -125.560618 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -567.808961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.808961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.204099 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.289 local terms energy: -161.276632 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -561.905586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.905586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.117504 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.000 local terms energy: -159.614142 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.262 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: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -554.886116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138978 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -151.173 Base-Backbone interact. energy: 0.683 local terms energy: -157.648452 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -554.009085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.009085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.298721 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.281 local terms energy: -153.741859 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -536.446306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.446306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.836089 (E_RNA) where: Base-Base interactions energy: -397.040 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.001 local terms energy: -139.794767 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.399 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: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -533.315538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.315538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.046305 (E_RNA) where: Base-Base interactions energy: -376.857 where: short stacking energy: -139.786 Base-Backbone interact. energy: -0.010 local terms energy: -157.180026 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -524.491559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.491559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838983 (E_RNA) where: Base-Base interactions energy: -382.387 where: short stacking energy: -140.291 Base-Backbone interact. energy: -0.001 local terms energy: -142.450738 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -46.439 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: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -473.058032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.058032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.099935 (E_RNA) where: Base-Base interactions energy: -363.599 where: short stacking energy: -129.937 Base-Backbone interact. energy: -0.038 local terms energy: -111.462919 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -468.556925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.556925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.205152 (E_RNA) where: Base-Base interactions energy: -335.557 where: short stacking energy: -111.277 Base-Backbone interact. energy: 2.314 local terms energy: -135.962196 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -394.423493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.423493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.411658 (E_RNA) where: Base-Base interactions energy: -298.130 where: short stacking energy: -105.340 Base-Backbone interact. energy: -2.144 local terms energy: -104.771027 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -568.871375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.899760 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.001 local terms energy: -162.992882 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -559.396495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.396495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717298 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -152.910 Base-Backbone interact. energy: -0.002 local terms energy: -164.763887 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.131 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: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -557.816736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.816736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622083 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.007 local terms energy: -160.344621 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -550.764334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.764334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.348712 (E_RNA) where: Base-Base interactions energy: -388.210 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.108 local terms energy: -163.031170 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.059 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -532.558388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.558388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.753257 (E_RNA) where: Base-Base interactions energy: -385.848 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.002 local terms energy: -146.903222 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -46.695 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -535.374472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.374472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.548602 (E_RNA) where: Base-Base interactions energy: -384.751 where: short stacking energy: -146.983 Base-Backbone interact. energy: -0.787 local terms energy: -150.010442 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -47.802 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: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -467.284863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.284863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.400398 (E_RNA) where: Base-Base interactions energy: -348.296 where: short stacking energy: -120.828 Base-Backbone interact. energy: -0.090 local terms energy: -121.014168 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -514.511831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.511831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.942486 (E_RNA) where: Base-Base interactions energy: -368.108 where: short stacking energy: -133.464 Base-Backbone interact. energy: -0.003 local terms energy: -146.831791 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -47.514 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -463.862448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.862448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.282412 (E_RNA) where: Base-Base interactions energy: -341.165 where: short stacking energy: -120.605 Base-Backbone interact. energy: 0.377 local terms energy: -130.494389 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -431.457323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.457323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.203439 (E_RNA) where: Base-Base interactions energy: -303.224 where: short stacking energy: -109.389 Base-Backbone interact. energy: 1.040 local terms energy: -140.014145 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.994 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -567.935525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.935525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058590 (E_RNA) where: Base-Base interactions energy: -403.034 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.003 local terms energy: -165.021944 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -51.100 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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -572.518527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.518527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.962319 (E_RNA) where: Base-Base interactions energy: -402.319 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.042 local terms energy: -170.601265 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -51.193 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: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -567.192373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.192373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.016392 (E_RNA) where: Base-Base interactions energy: -399.819 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.001 local terms energy: -170.347528 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -545.148036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.148036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.741152 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -145.139 Base-Backbone interact. energy: -0.001 local terms energy: -159.327922 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -49.694 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -536.161209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.161209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.476402 (E_RNA) where: Base-Base interactions energy: -385.468 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.577 local terms energy: -150.431838 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -50.063 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -541.012704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.012704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.472816 (E_RNA) where: Base-Base interactions energy: -384.486 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.000 local terms energy: -156.986107 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -473.066951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.066951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.024646 (E_RNA) where: Base-Base interactions energy: -336.335 where: short stacking energy: -123.048 Base-Backbone interact. energy: -0.101 local terms energy: -140.587979 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 3.958 (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: 219 Temperature: 1.250000 Total energy: -524.517901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.517901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.298144 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.001 local terms energy: -144.570802 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -49.482 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -447.611912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.611912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.250094 (E_RNA) where: Base-Base interactions energy: -324.000 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.660 local terms energy: -126.590595 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -436.559468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.559468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.304597 (E_RNA) where: Base-Base interactions energy: -322.314 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.031 local terms energy: -121.795407 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.836 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -571.324584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.324584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.736179 (E_RNA) where: Base-Base interactions energy: -408.172 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.004 local terms energy: -163.560676 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -558.486965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.486965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908399 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.575 local terms energy: -159.082141 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.564 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -556.286826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.286826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.494277 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.002 local terms energy: -155.019617 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.840 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: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -546.679250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.679250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.243710 (E_RNA) where: Base-Base interactions energy: -394.125 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.169 local terms energy: -152.949024 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -541.998550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.154291 (E_RNA) where: Base-Base interactions energy: -394.937 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.001 local terms energy: -147.785581 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -541.985806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.985806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.354177 (E_RNA) where: Base-Base interactions energy: -395.519 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.014 local terms energy: -146.820397 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.981 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -541.414813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.414813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.973019 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.003 local terms energy: -159.877922 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -47.251 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: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -464.525687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.525687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.251355 (E_RNA) where: Base-Base interactions energy: -335.032 where: short stacking energy: -114.201 Base-Backbone interact. energy: 0.317 local terms energy: -133.537032 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -461.460210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.460210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.863526 (E_RNA) where: Base-Base interactions energy: -347.813 where: short stacking energy: -122.394 Base-Backbone interact. energy: 3.008 local terms energy: -121.774995 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -444.915710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.915710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.654434 (E_RNA) where: Base-Base interactions energy: -320.146 where: short stacking energy: -107.258 Base-Backbone interact. energy: -0.113 local terms energy: -131.027854 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -570.230545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.705053 (E_RNA) where: Base-Base interactions energy: -406.262 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.007 local terms energy: -164.436485 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.705 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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -563.106203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.106203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.738307 (E_RNA) where: Base-Base interactions energy: -399.461 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.000 local terms energy: -164.276753 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.446 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -560.106303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.499707 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.005 local terms energy: -150.406386 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -47.871 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -552.274546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.274546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809388 (E_RNA) where: Base-Base interactions energy: -400.778 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.001 local terms energy: -152.185698 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -545.378142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.844235 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.002 local terms energy: -149.247993 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -51.336 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -535.316632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.316632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.123290 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.004 local terms energy: -141.638529 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -50.003 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -518.006472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.006472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.851344 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.001 local terms energy: -140.543116 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -467.972266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.972266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.560961 (E_RNA) where: Base-Base interactions energy: -342.133 where: short stacking energy: -120.389 Base-Backbone interact. energy: -0.088 local terms energy: -127.340134 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -452.287358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.287358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.890033 (E_RNA) where: Base-Base interactions energy: -327.972 where: short stacking energy: -113.992 Base-Backbone interact. energy: 1.119 local terms energy: -126.036740 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -424.713819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.713819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.360552 (E_RNA) where: Base-Base interactions energy: -318.097 where: short stacking energy: -118.209 Base-Backbone interact. energy: 4.664 local terms energy: -118.031941 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -578.253540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920676 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.002 local terms energy: -164.124880 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -51.660 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: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -563.470635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.470635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.839152 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.001 local terms energy: -158.140033 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.090 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -546.492054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.492054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723570 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -150.203 Base-Backbone interact. energy: -0.000 local terms energy: -151.240269 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -549.281195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.281195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.464617 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.043 local terms energy: -151.504696 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.538 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -530.528666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.528666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973764 (E_RNA) where: Base-Base interactions energy: -383.180 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.007 local terms energy: -147.787121 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.613 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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -540.293212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.293212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.081337 (E_RNA) where: Base-Base interactions energy: -391.097 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.003 local terms energy: -149.980907 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -524.836240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.836240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.367018 (E_RNA) where: Base-Base interactions energy: -386.829 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.006 local terms energy: -139.111912 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -463.851253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.851253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.462665 (E_RNA) where: Base-Base interactions energy: -342.508 where: short stacking energy: -126.658 Base-Backbone interact. energy: 3.077 local terms energy: -126.031578 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -428.396785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.396785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.821062 (E_RNA) where: Base-Base interactions energy: -317.717 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.245 local terms energy: -120.859396 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 10.424 (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: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -461.986992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.986992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.291071 (E_RNA) where: Base-Base interactions energy: -331.461 where: short stacking energy: -109.525 Base-Backbone interact. energy: -0.581 local terms energy: -132.249500 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -580.781124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899638 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.002 local terms energy: -166.529038 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -51.739 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: 223 Temperature: 0.950000 Total energy: -553.621472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.621472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.337019 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.000 local terms energy: -164.483552 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -557.920137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.920137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.399082 (E_RNA) where: Base-Base interactions energy: -397.639 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.001 local terms energy: -160.759030 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -48.554 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -547.404180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.404180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639562 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.000 local terms energy: -149.163099 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.235 (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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -530.976879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.976879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.382240 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.011 local terms energy: -136.553039 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -534.725779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.725779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267058 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.029 local terms energy: -149.197656 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.591 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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -519.445860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.445860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.855667 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -141.602 Base-Backbone interact. energy: -0.004 local terms energy: -143.954928 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -45.817 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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -431.642523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.642523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.121912 (E_RNA) where: Base-Base interactions energy: -313.700 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.216 local terms energy: -124.024395 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -465.097436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.097436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.568826 (E_RNA) where: Base-Base interactions energy: -355.642 where: short stacking energy: -127.163 Base-Backbone interact. energy: -0.804 local terms energy: -111.123163 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -451.117356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.117356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.044670 (E_RNA) where: Base-Base interactions energy: -320.532 where: short stacking energy: -119.808 Base-Backbone interact. energy: -0.947 local terms energy: -131.565617 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 1.927 (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: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -565.909193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.909193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359277 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.047 local terms energy: -159.096032 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.812 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: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -559.529397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.834327 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.001 local terms energy: -167.788615 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -47.711 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -553.387806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.387806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.846625 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.001 local terms energy: -154.943112 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -551.838859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.838859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175216 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.003 local terms energy: -148.020089 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.490 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -540.301378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680902 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.001 local terms energy: -148.569458 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -539.946478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.946478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.218320 (E_RNA) where: Base-Base interactions energy: -393.692 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.000 local terms energy: -146.525562 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.316 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: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -535.093278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.093278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.915967 (E_RNA) where: Base-Base interactions energy: -397.304 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.001 local terms energy: -138.611288 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -48.892 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: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -459.290839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.290839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.904069 (E_RNA) where: Base-Base interactions energy: -339.902 where: short stacking energy: -126.361 Base-Backbone interact. energy: 0.916 local terms energy: -122.918687 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -458.409299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.409299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.321154 (E_RNA) where: Base-Base interactions energy: -326.193 where: short stacking energy: -115.482 Base-Backbone interact. energy: 4.188 local terms energy: -138.316157 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -34.820 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -455.888040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.888040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.617234 (E_RNA) where: Base-Base interactions energy: -334.241 where: short stacking energy: -127.488 Base-Backbone interact. energy: -1.494 local terms energy: -124.882824 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -39.151 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -573.463433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.755336 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.000 local terms energy: -166.019712 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.013 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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -573.006031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.006031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.349803 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.000 local terms energy: -163.933127 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -560.158668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.158668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.289546 (E_RNA) where: Base-Base interactions energy: -404.524 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.000 local terms energy: -155.765042 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.495 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: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -555.077000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.077000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.443602 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.045 local terms energy: -156.491905 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -534.048513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.048513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.339294 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.002 local terms energy: -146.999856 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.151 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -530.398062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.398062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.834021 (E_RNA) where: Base-Base interactions energy: -377.785 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.223 local terms energy: -152.826091 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -48.404 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: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -529.687890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.565502 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.123 local terms energy: -154.469756 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.631 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: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -455.159968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.159968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.251297 (E_RNA) where: Base-Base interactions energy: -328.515 where: short stacking energy: -122.026 Base-Backbone interact. energy: -0.265 local terms energy: -129.471465 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -441.359595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.359595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.615448 (E_RNA) where: Base-Base interactions energy: -327.595 where: short stacking energy: -114.698 Base-Backbone interact. energy: -0.407 local terms energy: -117.613605 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -461.973588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.973588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.192742 (E_RNA) where: Base-Base interactions energy: -333.385 where: short stacking energy: -117.710 Base-Backbone interact. energy: 2.977 local terms energy: -133.945045 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -570.308665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.638152 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.041 local terms energy: -157.541987 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.328 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: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -563.890733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328504 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.001 local terms energy: -158.627476 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -51.472 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -563.871983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983027 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -150.541 Base-Backbone interact. energy: -0.002 local terms energy: -160.845098 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.348 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -551.125508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.857294 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.042 local terms energy: -158.948192 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -551.239386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.239386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.482740 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.218 local terms energy: -144.843617 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -50.604 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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -542.806567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.806567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.279073 (E_RNA) where: Base-Base interactions energy: -395.729 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.012 local terms energy: -147.537812 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -521.246643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.246643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.493020 (E_RNA) where: Base-Base interactions energy: -384.967 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.002 local terms energy: -136.523446 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -49.026 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: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -462.776635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.776635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.267960 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.073 local terms energy: -114.614695 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -455.831935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.831935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.109119 (E_RNA) where: Base-Base interactions energy: -335.571 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.501 local terms energy: -121.606004 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -433.460904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.460904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.497831 (E_RNA) where: Base-Base interactions energy: -323.773 where: short stacking energy: -109.018 Base-Backbone interact. energy: 0.271 local terms energy: -113.996170 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -575.273882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.273882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.493110 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.001 local terms energy: -160.951407 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -53.385 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -567.368883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.368883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738174 (E_RNA) where: Base-Base interactions energy: -406.690 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.282 local terms energy: -160.766422 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -563.873307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.193836 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.004 local terms energy: -156.844949 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.086 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: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -556.577266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.577266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.994765 (E_RNA) where: Base-Base interactions energy: -400.443 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.001 local terms energy: -156.550452 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -542.128277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.128277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.685909 (E_RNA) where: Base-Base interactions energy: -395.483 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.240 local terms energy: -148.543120 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -541.859252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.859252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.162862 (E_RNA) where: Base-Base interactions energy: -399.003 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.283 local terms energy: -142.877075 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -49.723 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: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -517.198905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.198905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.427079 (E_RNA) where: Base-Base interactions energy: -373.904 where: short stacking energy: -143.018 Base-Backbone interact. energy: -0.008 local terms energy: -144.515552 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -47.839 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -470.268881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.268881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.937797 (E_RNA) where: Base-Base interactions energy: -344.799 where: short stacking energy: -122.247 Base-Backbone interact. energy: 5.452 local terms energy: -132.911695 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -455.916037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.916037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.052057 (E_RNA) where: Base-Base interactions energy: -329.694 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.500 local terms energy: -129.257207 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -425.935074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.935074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.896362 (E_RNA) where: Base-Base interactions energy: -319.494 where: short stacking energy: -98.755 Base-Backbone interact. energy: 2.534 local terms energy: -114.935773 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -572.291644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.291644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626187 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -155.684 Base-Backbone interact. energy: 0.500 local terms energy: -166.724009 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -564.374089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.374089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674947 (E_RNA) where: Base-Base interactions energy: -401.660 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.243 local terms energy: -162.771320 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.358 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -552.696524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.696524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.086065 (E_RNA) where: Base-Base interactions energy: -396.432 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.007 local terms energy: -156.646269 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -47.890 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: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -560.235573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.235573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309990 (E_RNA) where: Base-Base interactions energy: -403.055 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.002 local terms energy: -158.252376 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -540.715665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.715665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.313795 (E_RNA) where: Base-Base interactions energy: -386.523 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.000 local terms energy: -154.790776 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -47.832 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: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -532.053608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.256993 (E_RNA) where: Base-Base interactions energy: -381.373 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.004 local terms energy: -151.047006 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -477.081618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.081618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.105544 (E_RNA) where: Base-Base interactions energy: -340.727 where: short stacking energy: -124.826 Base-Backbone interact. energy: 0.499 local terms energy: -139.012654 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -508.038363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.038363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.630857 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -138.142 Base-Backbone interact. energy: -0.003 local terms energy: -140.226998 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -49.650 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -464.522040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.522040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.257786 (E_RNA) where: Base-Base interactions energy: -340.301 where: short stacking energy: -117.187 Base-Backbone interact. energy: 0.403 local terms energy: -128.360020 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -424.421662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.421662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.580466 (E_RNA) where: Base-Base interactions energy: -324.602 where: short stacking energy: -118.243 Base-Backbone interact. energy: 2.024 local terms energy: -106.002571 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -564.196166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761226 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.001 local terms energy: -162.826521 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -47.868 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: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -555.898567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.982923 (E_RNA) where: Base-Base interactions energy: -396.828 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.043 local terms energy: -159.112063 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -47.328 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: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -571.768006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.768006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.058017 (E_RNA) where: Base-Base interactions energy: -404.215 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.129 local terms energy: -167.714284 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.010 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -553.091324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.091324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.222970 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.008 local terms energy: -148.240807 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.047 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: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -549.046231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.046231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.329538 (E_RNA) where: Base-Base interactions energy: -392.573 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.591 local terms energy: -156.165976 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -46.171 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: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -532.569368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.569368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.855903 (E_RNA) where: Base-Base interactions energy: -380.791 where: short stacking energy: -137.735 Base-Backbone interact. energy: -0.001 local terms energy: -152.151142 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -477.506796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.506796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.905757 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -127.488 Base-Backbone interact. energy: -0.831 local terms energy: -133.068179 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -465.769719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.769719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.273479 (E_RNA) where: Base-Base interactions energy: -333.814 where: short stacking energy: -112.461 Base-Backbone interact. energy: -0.394 local terms energy: -135.065439 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -508.635986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.635986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.982770 (E_RNA) where: Base-Base interactions energy: -368.952 where: short stacking energy: -141.982 Base-Backbone interact. energy: -0.006 local terms energy: -140.024945 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.981 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: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -436.977691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.977691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.769999 (E_RNA) where: Base-Base interactions energy: -319.656 where: short stacking energy: -116.048 Base-Backbone interact. energy: 0.004 local terms energy: -121.118123 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -570.200519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.200519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.582575 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.000 local terms energy: -163.146037 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.378 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -570.069720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.069720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514211 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.001 local terms energy: -161.664418 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.777 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -560.358837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.496057 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.004 local terms energy: -159.137629 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -47.230 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -553.295844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.295844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949152 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.001 local terms energy: -162.415812 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.085 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -553.004785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.004785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307665 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.002 local terms energy: -151.006140 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -534.708173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.708173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.104086 (E_RNA) where: Base-Base interactions energy: -386.453 where: short stacking energy: -143.004 Base-Backbone interact. energy: -0.052 local terms energy: -148.599331 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -51.987 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: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -477.371552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.371552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.908950 (E_RNA) where: Base-Base interactions energy: -352.972 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.415 local terms energy: -127.522400 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -37.549 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: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -459.972506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.972506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.869783 (E_RNA) where: Base-Base interactions energy: -330.421 where: short stacking energy: -130.903 Base-Backbone interact. energy: -0.714 local terms energy: -134.734620 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -513.540237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.540237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.969225 (E_RNA) where: Base-Base interactions energy: -372.712 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.002 local terms energy: -141.255743 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -440.554400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.554400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.510018 (E_RNA) where: Base-Base interactions energy: -331.962 where: short stacking energy: -114.629 Base-Backbone interact. energy: -0.468 local terms energy: -112.740705 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 3.956 (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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -576.367562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.367562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.511655 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.576 local terms energy: -172.461105 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -568.648151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.857503 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.003 local terms energy: -164.672571 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -50.439 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: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -558.158203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.158203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.773494 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.586 local terms energy: -156.156371 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.738 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -539.290392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.290392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.927702 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.283 local terms energy: -142.997154 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -544.787433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.787433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294559 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.042 local terms energy: -154.160099 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -529.140483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.140483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.240411 (E_RNA) where: Base-Base interactions energy: -368.808 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.124 local terms energy: -160.309088 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.480 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: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -484.560554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.560554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.910882 (E_RNA) where: Base-Base interactions energy: -354.097 where: short stacking energy: -124.550 Base-Backbone interact. energy: 0.786 local terms energy: -132.599812 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -37.370 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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -518.233880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.233880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.833870 (E_RNA) where: Base-Base interactions energy: -369.691 where: short stacking energy: -136.660 Base-Backbone interact. energy: -0.005 local terms energy: -149.137436 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.050 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -452.572665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.572665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.749235 (E_RNA) where: Base-Base interactions energy: -326.059 where: short stacking energy: -112.852 Base-Backbone interact. energy: 0.652 local terms energy: -130.342398 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -427.718589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.718589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.459395 (E_RNA) where: Base-Base interactions energy: -315.261 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.016 local terms energy: -116.182729 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -579.434595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.434595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590631 (E_RNA) where: Base-Base interactions energy: -416.546 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.122 local terms energy: -162.922460 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -47.761 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: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -567.987205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.987205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.638713 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.001 local terms energy: -168.442774 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -557.603706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.603706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.737013 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.001 local terms energy: -151.339870 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -553.065299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.065299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423673 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.005 local terms energy: -156.125799 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.567 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: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -548.131938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.131938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561579 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.009 local terms energy: -154.036232 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.413 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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -536.118190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.118190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.696945 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.004 local terms energy: -144.970280 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -526.557711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.557711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.683389 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.005 local terms energy: -141.824270 where: bonds (distance) C4'-P energy: -7.011 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -49.481 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: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -468.237931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.237931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.704455 (E_RNA) where: Base-Base interactions energy: -351.468 where: short stacking energy: -124.527 Base-Backbone interact. energy: -1.903 local terms energy: -115.333537 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -36.649 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -468.210465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.210465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.195290 (E_RNA) where: Base-Base interactions energy: -357.400 where: short stacking energy: -127.686 Base-Backbone interact. energy: 3.069 local terms energy: -114.863620 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -401.769747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.769747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.587487 (E_RNA) where: Base-Base interactions energy: -292.847 where: short stacking energy: -100.635 Base-Backbone interact. energy: 3.514 local terms energy: -119.253995 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -565.392867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667981 (E_RNA) where: Base-Base interactions energy: -403.040 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.003 local terms energy: -162.625886 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -48.198 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: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -567.580558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.002236 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.003 local terms energy: -163.742457 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -50.839 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -562.826827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836919 (E_RNA) where: Base-Base interactions energy: -399.679 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.214 local terms energy: -163.943717 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -544.765497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.765497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.419387 (E_RNA) where: Base-Base interactions energy: -396.946 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.414 local terms energy: -148.059534 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.435 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -552.672311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.672311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.984463 (E_RNA) where: Base-Base interactions energy: -395.860 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.003 local terms energy: -157.121808 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -48.923 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -525.676319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.676319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.198114 (E_RNA) where: Base-Base interactions energy: -389.515 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.293 local terms energy: -136.389982 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -49.127 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: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -536.145338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.145338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.716252 (E_RNA) where: Base-Base interactions energy: -389.918 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.001 local terms energy: -148.226819 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -465.495666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.495666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.757533 (E_RNA) where: Base-Base interactions energy: -337.460 where: short stacking energy: -114.571 Base-Backbone interact. energy: 0.039 local terms energy: -130.337227 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -473.988398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.988398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.118469 (E_RNA) where: Base-Base interactions energy: -333.957 where: short stacking energy: -127.068 Base-Backbone interact. energy: 0.991 local terms energy: -143.401194 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -442.270189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.270189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.415248 (E_RNA) where: Base-Base interactions energy: -332.435 where: short stacking energy: -110.297 Base-Backbone interact. energy: -0.479 local terms energy: -119.501433 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -561.171292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.171292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.261884 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.123 local terms energy: -166.696177 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.671 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -562.739083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.739083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.088549 (E_RNA) where: Base-Base interactions energy: -400.725 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.001 local terms energy: -162.362627 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -49.612 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -562.611406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.905399 (E_RNA) where: Base-Base interactions energy: -402.619 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.043 local terms energy: -160.243646 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -52.173 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: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -547.105373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.405316 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.003 local terms energy: -151.863416 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -554.541716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.541716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861585 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.001 local terms energy: -153.117912 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.839 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -547.081037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.081037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.210071 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.290 local terms energy: -158.514595 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -48.543 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: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -527.253918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.253918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.665004 (E_RNA) where: Base-Base interactions energy: -383.207 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.002 local terms energy: -144.456184 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -49.449 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: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -467.754231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.754231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.637709 (E_RNA) where: Base-Base interactions energy: -342.044 where: short stacking energy: -127.602 Base-Backbone interact. energy: -0.058 local terms energy: -128.535313 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -462.481202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.481202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.704102 (E_RNA) where: Base-Base interactions energy: -339.163 where: short stacking energy: -123.442 Base-Backbone interact. energy: 2.074 local terms energy: -129.383742 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -437.444870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.444870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.805193 (E_RNA) where: Base-Base interactions energy: -319.012 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.128 local terms energy: -120.664952 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -572.865740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265673 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.001 local terms energy: -168.822472 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -50.649 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -567.328369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.328369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776981 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.002 local terms energy: -162.771704 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -49.308 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -553.123785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.305428 (E_RNA) where: Base-Base interactions energy: -398.443 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.009 local terms energy: -154.853088 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -49.913 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: 235 Temperature: 1.050000 Total energy: -555.366653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.366653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.617031 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.001 local terms energy: -156.722200 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -545.252481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.252481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445330 (E_RNA) where: Base-Base interactions energy: -395.011 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.002 local terms energy: -150.432370 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -48.371 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: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -538.312273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.312273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.919547 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -145.056 Base-Backbone interact. energy: -0.004 local terms energy: -146.766489 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -547.306364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.306364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.545345 (E_RNA) where: Base-Base interactions energy: -384.689 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.126 local terms energy: -162.730281 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -47.930 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: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -488.247249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.247249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.082010 (E_RNA) where: Base-Base interactions energy: -350.316 where: short stacking energy: -122.413 Base-Backbone interact. energy: 1.310 local terms energy: -140.075566 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -40.807 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -454.542616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.542616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.826092 (E_RNA) where: Base-Base interactions energy: -338.650 where: short stacking energy: -112.965 Base-Backbone interact. energy: -0.480 local terms energy: -119.911208 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -425.352927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.352927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.396034 (E_RNA) where: Base-Base interactions energy: -304.927 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.146 local terms energy: -127.322660 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -568.912462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.912462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.299776 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.003 local terms energy: -157.115193 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -51.494 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -564.036836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.602752 (E_RNA) where: Base-Base interactions energy: -406.649 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.239 local terms energy: -157.714980 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.017 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -565.963924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.963924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.658075 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.124 local terms energy: -163.245857 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -548.475831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.475831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661392 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.110 local terms energy: -144.595500 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -49.476 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -547.133528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.133528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.165274 (E_RNA) where: Base-Base interactions energy: -393.295 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.006 local terms energy: -153.882270 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -542.924459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.335973 (E_RNA) where: Base-Base interactions energy: -387.782 where: short stacking energy: -149.778 Base-Backbone interact. energy: -0.615 local terms energy: -154.938553 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.477 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -535.294265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.294265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.103787 (E_RNA) where: Base-Base interactions energy: -387.912 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.012 local terms energy: -148.179143 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -455.120876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.120876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.505899 (E_RNA) where: Base-Base interactions energy: -343.478 where: short stacking energy: -116.728 Base-Backbone interact. energy: 1.735 local terms energy: -114.763761 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -471.879332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.879332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.190989 (E_RNA) where: Base-Base interactions energy: -347.115 where: short stacking energy: -121.640 Base-Backbone interact. energy: 1.543 local terms energy: -130.479386 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -431.867286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.867286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.585034 (E_RNA) where: Base-Base interactions energy: -315.418 where: short stacking energy: -114.681 Base-Backbone interact. energy: 0.865 local terms energy: -122.031371 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -567.482002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.482002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652894 (E_RNA) where: Base-Base interactions energy: -400.423 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.486 local terms energy: -166.743996 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.923 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -568.544287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.544287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837988 (E_RNA) where: Base-Base interactions energy: -404.308 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.001 local terms energy: -164.529288 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.610 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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -555.924657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.924657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.109209 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.006 local terms energy: -166.095185 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -47.600 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -548.134362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.315148 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.000 local terms energy: -162.425255 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -50.488 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -544.904963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.904963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004955 (E_RNA) where: Base-Base interactions energy: -401.361 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.001 local terms energy: -143.642885 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -46.685 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -549.299583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.299583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.666684 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.000 local terms energy: -156.236478 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.929 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -536.120882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.120882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.697936 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.002 local terms energy: -155.105043 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.400 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -460.205231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.205231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.547234 (E_RNA) where: Base-Base interactions energy: -347.813 where: short stacking energy: -116.971 Base-Backbone interact. energy: 0.726 local terms energy: -114.459557 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -460.987303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.987303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.409851 (E_RNA) where: Base-Base interactions energy: -335.477 where: short stacking energy: -121.171 Base-Backbone interact. energy: 0.008 local terms energy: -129.611073 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -425.411660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.411660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.738351 (E_RNA) where: Base-Base interactions energy: -308.744 where: short stacking energy: -107.287 Base-Backbone interact. energy: 1.289 local terms energy: -121.282681 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -570.622948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.622948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978896 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.002 local terms energy: -164.407330 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.605 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -564.933173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637489 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.000 local terms energy: -156.522048 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.433 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: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -553.934913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.114348 (E_RNA) where: Base-Base interactions energy: -396.827 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.244 local terms energy: -157.043747 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.530 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -548.950750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.252908 (E_RNA) where: Base-Base interactions energy: -390.077 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.015 local terms energy: -159.159981 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.169 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -544.635901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.635901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.414034 (E_RNA) where: Base-Base interactions energy: -400.863 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.001 local terms energy: -144.549452 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -50.462 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -534.792350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.792350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.533969 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.002 local terms energy: -146.099096 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -47.635 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: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -540.694938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.694938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.897769 (E_RNA) where: Base-Base interactions energy: -384.381 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.000 local terms energy: -158.516506 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -473.224330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.224330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.012583 (E_RNA) where: Base-Base interactions energy: -349.430 where: short stacking energy: -124.982 Base-Backbone interact. energy: 0.829 local terms energy: -126.412287 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -35.366 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: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -464.008540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.008540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.720223 (E_RNA) where: Base-Base interactions energy: -338.087 where: short stacking energy: -119.531 Base-Backbone interact. energy: 1.250 local terms energy: -129.147923 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -445.480136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.480136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.283879 (E_RNA) where: Base-Base interactions energy: -328.124 where: short stacking energy: -121.143 Base-Backbone interact. energy: 0.585 local terms energy: -121.744755 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -578.030127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.706341 (E_RNA) where: Base-Base interactions energy: -412.614 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.043 local terms energy: -166.049262 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -560.273205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459635 (E_RNA) where: Base-Base interactions energy: -401.390 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.001 local terms energy: -159.068300 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -49.739 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: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -566.553132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.553132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995945 (E_RNA) where: Base-Base interactions energy: -403.324 where: short stacking energy: -151.565 Base-Backbone interact. energy: 0.582 local terms energy: -164.253567 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.712 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: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -554.650631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.650631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.951472 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.001 local terms energy: -150.407505 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -551.710075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.858274 (E_RNA) where: Base-Base interactions energy: -394.164 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.026 local terms energy: -157.668089 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.693 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -537.467236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.467236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.933364 (E_RNA) where: Base-Base interactions energy: -391.456 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.003 local terms energy: -146.474913 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -51.498 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: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -529.715378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.715378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.380935 (E_RNA) where: Base-Base interactions energy: -377.443 where: short stacking energy: -144.941 Base-Backbone interact. energy: -0.001 local terms energy: -152.937205 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -476.126625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.126625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.358934 (E_RNA) where: Base-Base interactions energy: -338.727 where: short stacking energy: -114.221 Base-Backbone interact. energy: -1.293 local terms energy: -136.338974 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -36.766 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: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -478.906636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.906636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.601444 (E_RNA) where: Base-Base interactions energy: -351.374 where: short stacking energy: -127.614 Base-Backbone interact. energy: -0.369 local terms energy: -127.858685 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -38.628 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: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -436.529738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.529738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.210405 (E_RNA) where: Base-Base interactions energy: -315.649 where: short stacking energy: -108.682 Base-Backbone interact. energy: 0.085 local terms energy: -122.646476 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -565.801869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.965421 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.634 local terms energy: -169.093320 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -566.867696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260944 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.289 local terms energy: -170.158640 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.536 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: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -561.565912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126158 (E_RNA) where: Base-Base interactions energy: -401.569 where: short stacking energy: -153.878 Base-Backbone interact. energy: -0.014 local terms energy: -160.543678 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.549 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -551.161101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.161101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.677870 (E_RNA) where: Base-Base interactions energy: -401.897 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.001 local terms energy: -149.779935 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.659 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: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -544.023475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.636963 (E_RNA) where: Base-Base interactions energy: -394.665 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.003 local terms energy: -149.968869 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -541.223842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.223842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735960 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.049 local terms energy: -147.778129 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -530.951898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.951898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.820925 (E_RNA) where: Base-Base interactions energy: -372.250 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.577 local terms energy: -158.994144 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -473.387100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.387100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.799965 (E_RNA) where: Base-Base interactions energy: -349.810 where: short stacking energy: -125.763 Base-Backbone interact. energy: -0.623 local terms energy: -128.367155 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -442.947787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.947787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.228895 (E_RNA) where: Base-Base interactions energy: -315.936 where: short stacking energy: -115.922 Base-Backbone interact. energy: -0.101 local terms energy: -131.191400 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 4.281 (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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -483.094828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.094828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.189403 (E_RNA) where: Base-Base interactions energy: -353.147 where: short stacking energy: -127.465 Base-Backbone interact. energy: -0.496 local terms energy: -131.567057 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -570.236859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.236859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.562860 (E_RNA) where: Base-Base interactions energy: -408.435 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.001 local terms energy: -162.729908 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -572.166184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.166184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.329763 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.000 local terms energy: -162.549205 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -50.335 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: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -564.507532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.507532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796726 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.422 local terms energy: -159.588128 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -50.295 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -558.054620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.054620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802496 (E_RNA) where: Base-Base interactions energy: -393.047 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.003 local terms energy: -165.752333 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.166 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -550.037107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.224846 (E_RNA) where: Base-Base interactions energy: -397.783 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.002 local terms energy: -152.439726 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.768 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: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -534.971490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.971490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727099 (E_RNA) where: Base-Base interactions energy: -380.396 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.004 local terms energy: -155.326693 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -528.236438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.236438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.809679 (E_RNA) where: Base-Base interactions energy: -382.769 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.282 local terms energy: -145.759402 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.021 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: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -488.020877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.020877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.945676 (E_RNA) where: Base-Base interactions energy: -353.750 where: short stacking energy: -128.914 Base-Backbone interact. energy: -0.242 local terms energy: -138.953700 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -452.341142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.341142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.880970 (E_RNA) where: Base-Base interactions energy: -326.227 where: short stacking energy: -120.607 Base-Backbone interact. energy: 1.399 local terms energy: -134.052765 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -456.581250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.581250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.792466 (E_RNA) where: Base-Base interactions energy: -337.905 where: short stacking energy: -120.009 Base-Backbone interact. energy: -0.294 local terms energy: -126.313552 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.720 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -578.815410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.815410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987650 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.001 local terms energy: -172.675318 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.474 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: 242 Temperature: 0.950000 Total energy: -558.740196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.238009 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.012 local terms energy: -164.164863 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -566.223923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.223923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657443 (E_RNA) where: Base-Base interactions energy: -405.465 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.002 local terms energy: -161.191137 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -553.106436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.106436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273748 (E_RNA) where: Base-Base interactions energy: -398.034 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.617 local terms energy: -154.621924 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.877 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: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -542.657942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.657942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.151068 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.010 local terms energy: -152.060087 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -49.779 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -532.408117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.408117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.625009 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -144.726 Base-Backbone interact. energy: -0.006 local terms energy: -142.985787 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -48.165 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: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -493.097742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.097742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.173046 (E_RNA) where: Base-Base interactions energy: -367.635 where: short stacking energy: -134.558 Base-Backbone interact. energy: 0.431 local terms energy: -126.969717 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -37.129 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -519.188122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.188122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.672347 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.001 local terms energy: -129.632020 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -11.414 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -51.097 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -460.865750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.865750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.227483 (E_RNA) where: Base-Base interactions energy: -338.405 where: short stacking energy: -118.753 Base-Backbone interact. energy: -0.238 local terms energy: -127.848683 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -440.144396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.144396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.812037 (E_RNA) where: Base-Base interactions energy: -324.032 where: short stacking energy: -121.732 Base-Backbone interact. energy: -1.183 local terms energy: -120.596486 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -575.752209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529583 (E_RNA) where: Base-Base interactions energy: -404.343 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.293 local terms energy: -171.893307 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -51.523 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -564.256991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.924551 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.000 local terms energy: -162.546436 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -553.262708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.506313 (E_RNA) where: Base-Base interactions energy: -397.583 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.009 local terms energy: -157.555111 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -545.005512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.005512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.240234 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.292 local terms energy: -149.952959 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.101 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -550.374603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.374603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.249311 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.575 local terms energy: -162.029001 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -495.972204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.972204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.085384 (E_RNA) where: Base-Base interactions energy: -359.973 where: short stacking energy: -128.911 Base-Backbone interact. energy: -1.012 local terms energy: -138.100924 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -530.376870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.376870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.074226 (E_RNA) where: Base-Base interactions energy: -387.576 where: short stacking energy: -143.032 Base-Backbone interact. energy: -0.253 local terms energy: -143.245589 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -535.859124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.859124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.622059 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.000 local terms energy: -157.315963 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -443.488122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.488122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.706259 (E_RNA) where: Base-Base interactions energy: -336.063 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.106 local terms energy: -110.537377 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -448.126706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.126706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.951106 (E_RNA) where: Base-Base interactions energy: -329.994 where: short stacking energy: -121.454 Base-Backbone interact. energy: -0.403 local terms energy: -121.554356 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -571.387248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.387248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.795984 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.000 local terms energy: -165.966260 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -555.063864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.063864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.282571 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.165 local terms energy: -153.572699 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.860 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -558.098742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.098742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713614 (E_RNA) where: Base-Base interactions energy: -400.772 where: short stacking energy: -154.777 Base-Backbone interact. energy: 2.256 local terms energy: -160.791659 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -558.542298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.542298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.735545 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.001 local terms energy: -154.582071 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -542.244583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.244583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.451159 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.001 local terms energy: -155.292477 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -505.987749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.987749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675863 (E_RNA) where: Base-Base interactions energy: -371.818 where: short stacking energy: -132.183 Base-Backbone interact. energy: -0.698 local terms energy: -134.159183 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -37.528 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: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -529.864825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.864825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.369935 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.001 local terms energy: -150.940566 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -511.446247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.446247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.934256 (E_RNA) where: Base-Base interactions energy: -362.611 where: short stacking energy: -143.381 Base-Backbone interact. energy: -0.003 local terms energy: -151.319429 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 2.488 (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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -431.330442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.330442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.752305 (E_RNA) where: Base-Base interactions energy: -324.636 where: short stacking energy: -110.190 Base-Backbone interact. energy: 0.896 local terms energy: -111.012010 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -449.579147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.579147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.403058 (E_RNA) where: Base-Base interactions energy: -341.436 where: short stacking energy: -120.693 Base-Backbone interact. energy: 0.155 local terms energy: -110.122607 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -572.007867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.325440 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.001 local terms energy: -161.600327 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -50.918 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: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -569.073050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823574 (E_RNA) where: Base-Base interactions energy: -400.021 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.023 local terms energy: -169.779644 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -52.727 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: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -555.769472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.877321 (E_RNA) where: Base-Base interactions energy: -393.879 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.043 local terms energy: -161.955733 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -51.090 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -557.264587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.983222 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.001 local terms energy: -165.183228 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.627 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: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -545.284768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.420502 (E_RNA) where: Base-Base interactions energy: -387.835 where: short stacking energy: -148.165 Base-Backbone interact. energy: -0.058 local terms energy: -157.527496 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.222 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: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -551.219891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.219891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.572845 (E_RNA) where: Base-Base interactions energy: -396.291 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.575 local terms energy: -154.706167 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.139 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: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -478.052789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.052789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.884282 (E_RNA) where: Base-Base interactions energy: -350.458 where: short stacking energy: -120.066 Base-Backbone interact. energy: 4.989 local terms energy: -135.415417 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -510.111330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.111330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.951427 (E_RNA) where: Base-Base interactions energy: -377.307 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.301 local terms energy: -133.342791 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.753 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: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -410.753282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.753282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.450725 (E_RNA) where: Base-Base interactions energy: -310.190 where: short stacking energy: -98.668 Base-Backbone interact. energy: 0.298 local terms energy: -104.605530 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 3.697 (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: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -443.015473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.015473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.626585 (E_RNA) where: Base-Base interactions energy: -318.049 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.551 local terms energy: -126.025825 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -568.024320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.024320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.288372 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.496 local terms energy: -163.065261 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -563.202171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506319 (E_RNA) where: Base-Base interactions energy: -411.982 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.002 local terms energy: -151.522417 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.397 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -563.616577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.616577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920784 (E_RNA) where: Base-Base interactions energy: -402.003 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.589 local terms energy: -161.328786 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.822 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: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -554.186707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636866 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.002 local terms energy: -154.092340 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.618 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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -538.328506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.328506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.734786 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.006 local terms energy: -150.703591 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -48.830 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -547.475722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.475722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.781641 (E_RNA) where: Base-Base interactions energy: -391.325 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.076 local terms energy: -156.380027 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.214 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -527.801492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.801492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.039712 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.005 local terms energy: -136.141333 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -47.339 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: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -463.616114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.616114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.053870 (E_RNA) where: Base-Base interactions energy: -337.512 where: short stacking energy: -121.028 Base-Backbone interact. energy: -1.677 local terms energy: -126.865631 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -437.249833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.249833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.897471 (E_RNA) where: Base-Base interactions energy: -321.775 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.684 local terms energy: -118.438988 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -35.355 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: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -416.525875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.525875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.347943 (E_RNA) where: Base-Base interactions energy: -292.898 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.006 local terms energy: -132.443878 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -568.623590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.623590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.964733 (E_RNA) where: Base-Base interactions energy: -403.575 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.012 local terms energy: -166.482288 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -565.426679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.426679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.551043 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.000 local terms energy: -159.331556 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -559.394707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.394707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776440 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.011 local terms energy: -152.207143 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -51.418 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -555.972701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.972701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.059710 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -148.297 Base-Backbone interact. energy: -0.280 local terms energy: -161.274912 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -52.176 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: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -550.434956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942484 (E_RNA) where: Base-Base interactions energy: -398.598 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.004 local terms energy: -152.340102 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.711 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -543.115748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.115748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.816628 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -147.671 Base-Backbone interact. energy: -0.005 local terms energy: -156.645451 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -49.255 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -522.953471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.953471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.787699 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.017 local terms energy: -134.014949 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -464.713525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.713525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.251244 (E_RNA) where: Base-Base interactions energy: -346.223 where: short stacking energy: -125.013 Base-Backbone interact. energy: -0.398 local terms energy: -120.630452 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -458.918979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.918979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.706116 (E_RNA) where: Base-Base interactions energy: -343.165 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.640 local terms energy: -122.901503 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -401.629462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.629462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.985525 (E_RNA) where: Base-Base interactions energy: -290.616 where: short stacking energy: -105.281 Base-Backbone interact. energy: 0.194 local terms energy: -119.862191 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -570.137185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283231 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.001 local terms energy: -162.130799 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.748 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: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -571.044836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.556620 (E_RNA) where: Base-Base interactions energy: -401.566 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.018 local terms energy: -170.219770 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -560.735749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.735749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.130460 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.003 local terms energy: -167.227695 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -48.870 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: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -556.464297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.464297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.795894 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.013 local terms energy: -156.454664 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -539.161844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.161844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.845858 (E_RNA) where: Base-Base interactions energy: -389.680 where: short stacking energy: -144.405 Base-Backbone interact. energy: -0.002 local terms energy: -150.163762 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -538.727471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.727471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.117582 (E_RNA) where: Base-Base interactions energy: -383.120 where: short stacking energy: -142.252 Base-Backbone interact. energy: -0.003 local terms energy: -155.994182 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.907 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: 248 Temperature: 1.200000 Total energy: -531.683485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.683485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.037516 (E_RNA) where: Base-Base interactions energy: -388.783 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.003 local terms energy: -143.251613 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -50.493 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: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -456.084495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.084495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.678087 (E_RNA) where: Base-Base interactions energy: -325.473 where: short stacking energy: -120.112 Base-Backbone interact. energy: 1.228 local terms energy: -135.433894 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -475.845679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.845679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.823855 (E_RNA) where: Base-Base interactions energy: -353.735 where: short stacking energy: -124.448 Base-Backbone interact. energy: 2.033 local terms energy: -127.121889 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -445.175187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.175187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.575782 (E_RNA) where: Base-Base interactions energy: -336.754 where: short stacking energy: -121.847 Base-Backbone interact. energy: -0.083 local terms energy: -115.913270 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -569.559164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.124630 (E_RNA) where: Base-Base interactions energy: -403.823 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.001 local terms energy: -166.300432 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.761 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -564.060501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.060501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.532000 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.001 local terms energy: -159.509341 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -51.941 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -558.671010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906384 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.001 local terms energy: -167.491018 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -551.310374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.310374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.778275 (E_RNA) where: Base-Base interactions energy: -396.073 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.005 local terms energy: -155.699921 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -51.110 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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -551.402047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.918470 (E_RNA) where: Base-Base interactions energy: -392.371 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.001 local terms energy: -159.546974 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -532.519370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.519370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.973746 (E_RNA) where: Base-Base interactions energy: -386.143 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.001 local terms energy: -146.829663 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -46.061 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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -531.759029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.420731 (E_RNA) where: Base-Base interactions energy: -375.558 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.280 local terms energy: -156.583231 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -488.243779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.243779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076056 (E_RNA) where: Base-Base interactions energy: -358.064 where: short stacking energy: -128.815 Base-Backbone interact. energy: -0.758 local terms energy: -131.253906 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -36.831 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -430.607875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.607875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.759258 (E_RNA) where: Base-Base interactions energy: -314.447 where: short stacking energy: -115.161 Base-Backbone interact. energy: 0.777 local terms energy: -120.089188 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 3.151 (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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -498.945184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.945184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.662585 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -130.600 Base-Backbone interact. energy: -0.001 local terms energy: -135.666260 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -46.820 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -569.889359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.205335 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.049 local terms energy: -160.095618 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.904 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -566.403742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.476256 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.042 local terms energy: -161.519503 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -558.994046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.994046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.197102 (E_RNA) where: Base-Base interactions energy: -396.722 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.011 local terms energy: -162.464287 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -557.063880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.063880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.688412 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.000 local terms energy: -162.850325 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.979 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: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -543.140768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.140768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.532377 (E_RNA) where: Base-Base interactions energy: -398.704 where: short stacking energy: -151.411 Base-Backbone interact. energy: -0.003 local terms energy: -144.825084 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -49.113 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -533.438460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.438460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.718739 (E_RNA) where: Base-Base interactions energy: -385.676 where: short stacking energy: -144.799 Base-Backbone interact. energy: -0.003 local terms energy: -151.025934 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.986 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -520.617851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.617851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.772808 (E_RNA) where: Base-Base interactions energy: -388.385 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.002 local terms energy: -133.385420 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -469.667737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.667737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.877793 (E_RNA) where: Base-Base interactions energy: -349.328 where: short stacking energy: -129.851 Base-Backbone interact. energy: 0.024 local terms energy: -122.573747 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -499.566392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.566392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.233546 (E_RNA) where: Base-Base interactions energy: -365.889 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.807 local terms energy: -136.208898 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -442.321014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.321014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.608355 (E_RNA) where: Base-Base interactions energy: -327.125 where: short stacking energy: -115.295 Base-Backbone interact. energy: -2.337 local terms energy: -119.146353 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -573.487184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.631801 (E_RNA) where: Base-Base interactions energy: -407.860 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.001 local terms energy: -165.770340 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.583 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -565.119653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.119653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.383480 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -155.861 Base-Backbone interact. energy: -0.042 local terms energy: -162.158219 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -560.490518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.490518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.812006 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.001 local terms energy: -163.177893 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -49.071 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: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -549.839243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.839243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897103 (E_RNA) where: Base-Base interactions energy: -395.473 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.001 local terms energy: -154.423587 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -549.147851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.147851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.300255 (E_RNA) where: Base-Base interactions energy: -400.740 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.001 local terms energy: -148.559186 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -46.886 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: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -538.845216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.845216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.311499 (E_RNA) where: Base-Base interactions energy: -384.861 where: short stacking energy: -146.297 Base-Backbone interact. energy: 0.437 local terms energy: -154.887002 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.675 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -543.291069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.291069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.888622 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.002 local terms energy: -149.733656 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.047 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -511.778893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.778893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.064688 (E_RNA) where: Base-Base interactions energy: -394.091 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.003 local terms energy: -121.456134 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -463.878916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.878785 (E_RNA) where: Base-Base interactions energy: -354.088 where: short stacking energy: -125.363 Base-Backbone interact. energy: 2.283 local terms energy: -117.073573 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -447.878047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.878047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595047 (E_RNA) where: Base-Base interactions energy: -334.462 where: short stacking energy: -111.682 Base-Backbone interact. energy: 0.205 local terms energy: -118.383714 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -563.554435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841651 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.575 local terms energy: -158.897040 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -563.782613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206013 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.001 local terms energy: -155.824403 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.672 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -557.569989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.569989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.189922 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.001 local terms energy: -161.162915 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.317 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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -553.329844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.329844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663996 (E_RNA) where: Base-Base interactions energy: -393.292 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.006 local terms energy: -160.366403 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.224 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -546.124963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.442203 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.002 local terms energy: -154.218025 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.986 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: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -535.857902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.857902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.252974 (E_RNA) where: Base-Base interactions energy: -383.621 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.002 local terms energy: -152.629912 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -538.345843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.345843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.079845 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -148.784 Base-Backbone interact. energy: -0.001 local terms energy: -149.380400 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.628 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -514.103407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.103407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845234 (E_RNA) where: Base-Base interactions energy: -387.499 where: short stacking energy: -148.191 Base-Backbone interact. energy: -0.006 local terms energy: -128.891203 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -457.566154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.566154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.310424 (E_RNA) where: Base-Base interactions energy: -339.983 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.668 local terms energy: -121.659182 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -38.519 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -438.395268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.395268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.296335 (E_RNA) where: Base-Base interactions energy: -331.993 where: short stacking energy: -120.626 Base-Backbone interact. energy: 1.914 local terms energy: -112.217393 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -580.105160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.105160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.419646 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.000 local terms energy: -167.714643 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -51.832 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -564.804222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156583 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.041 local terms energy: -165.997301 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -51.684 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: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -554.638793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.638793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.900540 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.002 local terms energy: -152.817550 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.217 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: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -559.829325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.829325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.144551 (E_RNA) where: Base-Base interactions energy: -398.566 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.001 local terms energy: -161.577706 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -49.200 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -550.373190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.373190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517493 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.241 local terms energy: -148.866523 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -48.997 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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -543.744024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.398406 (E_RNA) where: Base-Base interactions energy: -393.606 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.075 local terms energy: -150.717711 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.194 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: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -533.651569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.651569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854249 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -146.026 Base-Backbone interact. energy: -0.000 local terms energy: -152.380782 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.154 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -517.905287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.905287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.983869 (E_RNA) where: Base-Base interactions energy: -375.024 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.580 local terms energy: -143.404869 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -466.198570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.198570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.173944 (E_RNA) where: Base-Base interactions energy: -344.530 where: short stacking energy: -128.223 Base-Backbone interact. energy: 0.131 local terms energy: -123.774810 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -452.159415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.159415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.615824 (E_RNA) where: Base-Base interactions energy: -331.553 where: short stacking energy: -117.832 Base-Backbone interact. energy: -1.391 local terms energy: -122.671818 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -573.057598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.057598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317920 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.211 local terms energy: -167.710209 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -51.828 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: 254 Temperature: 0.950000 Total energy: -567.501768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.501768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526286 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.003 local terms energy: -159.529963 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.005 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -561.171229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.171229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505242 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.002 local terms energy: -161.392477 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -552.011526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.011526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.241001 (E_RNA) where: Base-Base interactions energy: -398.799 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.534 local terms energy: -153.907772 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -50.090 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: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -546.033222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.033222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.232101 (E_RNA) where: Base-Base interactions energy: -383.457 where: short stacking energy: -148.599 Base-Backbone interact. energy: 0.635 local terms energy: -163.410370 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -49.510 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -532.816042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.816042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.941324 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.023 local terms energy: -147.268432 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -526.870623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.870623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.277473 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.003 local terms energy: -136.088287 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -46.222 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -511.141381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.141381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.506223 (E_RNA) where: Base-Base interactions energy: -370.678 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.001 local terms energy: -141.106125 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -433.334496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.334496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.096222 (E_RNA) where: Base-Base interactions energy: -321.776 where: short stacking energy: -104.145 Base-Backbone interact. energy: 0.466 local terms energy: -116.786340 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -453.275364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.275364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.420307 (E_RNA) where: Base-Base interactions energy: -331.212 where: short stacking energy: -113.185 Base-Backbone interact. energy: 0.711 local terms energy: -124.919785 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -38.343 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -575.785239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159367 (E_RNA) where: Base-Base interactions energy: -407.456 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.001 local terms energy: -168.702453 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -569.302351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749461 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.279 local terms energy: -166.105163 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -51.121 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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -556.872847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.872847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.665268 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.042 local terms energy: -159.341739 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -49.920 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: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -546.702337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.749996 (E_RNA) where: Base-Base interactions energy: -391.346 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.003 local terms energy: -155.401596 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -547.173571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.173571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.282701 (E_RNA) where: Base-Base interactions energy: -387.104 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.003 local terms energy: -160.436691 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -533.972073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.972073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.466083 (E_RNA) where: Base-Base interactions energy: -388.283 where: short stacking energy: -146.244 Base-Backbone interact. energy: -0.004 local terms energy: -146.179062 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -528.028691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.028691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.332178 (E_RNA) where: Base-Base interactions energy: -387.051 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.013 local terms energy: -145.354467 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -526.925990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.925990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.363498 (E_RNA) where: Base-Base interactions energy: -381.950 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.001 local terms energy: -145.938969 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -448.631616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.631616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.180068 (E_RNA) where: Base-Base interactions energy: -327.816 where: short stacking energy: -116.025 Base-Backbone interact. energy: -1.585 local terms energy: -121.779576 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -440.929260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.929260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.490733 (E_RNA) where: Base-Base interactions energy: -307.979 where: short stacking energy: -116.994 Base-Backbone interact. energy: 1.568 local terms energy: -140.079745 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -38.496 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: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -569.749471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952151 (E_RNA) where: Base-Base interactions energy: -407.450 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.042 local terms energy: -162.460415 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.922 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -576.364264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.364264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.515701 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.000 local terms energy: -164.097308 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -51.377 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: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -558.893436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.893436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.320628 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.001 local terms energy: -160.364933 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -544.412094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.412094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.977096 (E_RNA) where: Base-Base interactions energy: -385.393 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.413 local terms energy: -159.170879 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -47.317 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: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -547.369523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.369523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.683471 (E_RNA) where: Base-Base interactions energy: -400.762 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.001 local terms energy: -146.920872 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.362 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: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -537.916468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.916468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.652480 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.027 local terms energy: -148.108492 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -516.469197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.469197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.136879 (E_RNA) where: Base-Base interactions energy: -376.266 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.432 local terms energy: -140.438392 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -532.167987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.167987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.566854 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.012 local terms energy: -142.809754 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.855 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -469.021299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.021299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.817721 (E_RNA) where: Base-Base interactions energy: -338.127 where: short stacking energy: -127.985 Base-Backbone interact. energy: 0.640 local terms energy: -137.331212 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -454.735827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.735827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.736722 (E_RNA) where: Base-Base interactions energy: -335.297 where: short stacking energy: -117.067 Base-Backbone interact. energy: 1.894 local terms energy: -122.334312 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -572.390741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.466827 (E_RNA) where: Base-Base interactions energy: -413.248 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.001 local terms energy: -159.218168 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -52.663 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: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -562.553015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.553015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.787394 (E_RNA) where: Base-Base interactions energy: -404.178 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.003 local terms energy: -158.606541 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.946 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -548.561623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.561623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075945 (E_RNA) where: Base-Base interactions energy: -396.484 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.001 local terms energy: -152.591279 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -47.983 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -537.931631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.422801 (E_RNA) where: Base-Base interactions energy: -381.965 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.027 local terms energy: -156.431181 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -550.026758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.026758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.166334 (E_RNA) where: Base-Base interactions energy: -385.324 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.002 local terms energy: -164.840724 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.676 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: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -527.602782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.602782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.955781 (E_RNA) where: Base-Base interactions energy: -385.461 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.029 local terms energy: -142.465544 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -47.919 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: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -530.666515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.666515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.507846 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.026 local terms energy: -146.900875 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -523.028807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.552125 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.003 local terms energy: -145.565913 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -48.641 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: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -449.655450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.655450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.928556 (E_RNA) where: Base-Base interactions energy: -317.195 where: short stacking energy: -108.394 Base-Backbone interact. energy: 3.775 local terms energy: -140.508184 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -39.117 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: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -439.144656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.144656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.333030 (E_RNA) where: Base-Base interactions energy: -320.857 where: short stacking energy: -117.531 Base-Backbone interact. energy: -0.990 local terms energy: -119.486102 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -570.905700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.060114 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.002 local terms energy: -163.161288 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -562.160924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378735 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.003 local terms energy: -160.503156 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -50.053 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: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -560.684362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.684362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.024209 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.041 local terms energy: -154.985488 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -547.436035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.436035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.950903 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.005 local terms energy: -155.946225 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.072 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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -544.310985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.310985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.460001 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.631 local terms energy: -150.146411 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -48.892 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: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -531.934577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.934577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.110870 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.019 local terms energy: -143.860575 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -525.849588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.849588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.340767 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.013 local terms energy: -147.594965 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -517.594046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.594046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.990783 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.100 local terms energy: -141.343038 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -48.005 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -453.969910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.969910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.296301 (E_RNA) where: Base-Base interactions energy: -335.880 where: short stacking energy: -129.372 Base-Backbone interact. energy: -0.476 local terms energy: -124.401071 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -424.144208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.144208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.085160 (E_RNA) where: Base-Base interactions energy: -309.435 where: short stacking energy: -112.127 Base-Backbone interact. energy: 0.701 local terms energy: -118.351159 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -576.200238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.200238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.476364 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.000 local terms energy: -167.002126 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -556.066360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.066360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555726 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.003 local terms energy: -158.164447 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -554.678863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.678863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.718655 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.000 local terms energy: -154.854592 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.040 (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: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -549.660551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.660551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832442 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.165 local terms energy: -150.430925 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.195 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -545.517345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.517345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.050542 (E_RNA) where: Base-Base interactions energy: -403.404 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.003 local terms energy: -142.954579 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -536.032292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.032292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.393557 (E_RNA) where: Base-Base interactions energy: -394.265 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.001 local terms energy: -142.127484 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.043 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: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -530.423967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.423967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.716953 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.286 local terms energy: -145.968679 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -46.343 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: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -518.623508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.623508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.292187 (E_RNA) where: Base-Base interactions energy: -385.729 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.087 local terms energy: -133.475673 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -433.044807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.044807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.907618 (E_RNA) where: Base-Base interactions energy: -317.087 where: short stacking energy: -111.963 Base-Backbone interact. energy: 0.781 local terms energy: -120.437656 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -449.824684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.824684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.938612 (E_RNA) where: Base-Base interactions energy: -332.183 where: short stacking energy: -119.556 Base-Backbone interact. energy: -1.855 local terms energy: -116.900687 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -572.531401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.900848 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.001 local terms energy: -164.486228 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -555.856235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.856235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285709 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.002 local terms energy: -154.363712 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -551.921213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.921213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.270494 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.022 local terms energy: -153.803002 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.094 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: 260 Temperature: 1.050000 Total energy: -557.664813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.664813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.856614 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.002 local terms energy: -153.598258 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.917 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -549.374599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.374599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592506 (E_RNA) where: Base-Base interactions energy: -394.025 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.013 local terms energy: -155.554430 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -47.814 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -536.043527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.043527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.803205 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.006 local terms energy: -147.573659 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.760 (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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -529.435300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.435300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.290898 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -149.685 Base-Backbone interact. energy: -0.002 local terms energy: -140.613603 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -528.989232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.989232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426439 (E_RNA) where: Base-Base interactions energy: -377.955 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.003 local terms energy: -151.468652 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -47.364 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: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -432.985917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.985917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.179193 (E_RNA) where: Base-Base interactions energy: -326.532 where: short stacking energy: -114.876 Base-Backbone interact. energy: -0.447 local terms energy: -115.200972 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 9.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -420.723187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.723187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.112102 (E_RNA) where: Base-Base interactions energy: -321.893 where: short stacking energy: -123.204 Base-Backbone interact. energy: -0.377 local terms energy: -113.156959 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 14.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -575.487057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.487057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.058608 (E_RNA) where: Base-Base interactions energy: -410.287 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.001 local terms energy: -167.166674 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -566.962443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495749 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.014 local terms energy: -157.998503 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -49.007 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -558.729868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.729868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.072204 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.001 local terms energy: -157.460207 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.430 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -558.108877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.108877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.495621 (E_RNA) where: Base-Base interactions energy: -398.717 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.000 local terms energy: -159.778002 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -51.579 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -552.211874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.211874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.753779 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.001 local terms energy: -160.606143 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -525.403238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.403238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.066842 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.003 local terms energy: -139.850496 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -527.722171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.722171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.235643 (E_RNA) where: Base-Base interactions energy: -380.653 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.000 local terms energy: -148.200582 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -523.775926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.775926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.216030 (E_RNA) where: Base-Base interactions energy: -383.773 where: short stacking energy: -143.988 Base-Backbone interact. energy: -0.006 local terms energy: -140.437294 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.439 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -455.000465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.000465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.837304 (E_RNA) where: Base-Base interactions energy: -327.766 where: short stacking energy: -116.451 Base-Backbone interact. energy: 0.605 local terms energy: -130.676707 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.837 (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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -421.586923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.586923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.374282 (E_RNA) where: Base-Base interactions energy: -306.388 where: short stacking energy: -121.807 Base-Backbone interact. energy: -0.437 local terms energy: -122.726435 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -570.660971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.660971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899842 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.217 local terms energy: -165.142534 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -563.614526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.614526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946221 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.000 local terms energy: -165.912594 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -559.716070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.759922 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.001 local terms energy: -159.340544 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.044 (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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -556.842497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.842497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.088161 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.003 local terms energy: -156.611371 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.377 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: 262 Temperature: 1.100000 Total energy: -542.758859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.758859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.039967 (E_RNA) where: Base-Base interactions energy: -383.793 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.001 local terms energy: -159.246841 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.639 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: 262 Temperature: 1.150000 Total energy: -525.508710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.521421 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.003 local terms energy: -138.579775 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -539.165123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.165123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.547642 (E_RNA) where: Base-Base interactions energy: -385.355 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.019 local terms energy: -154.173804 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -51.803 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -519.865030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.865030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.989993 (E_RNA) where: Base-Base interactions energy: -388.024 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.038 local terms energy: -132.202580 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -467.410821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.410821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.299618 (E_RNA) where: Base-Base interactions energy: -346.917 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.831 local terms energy: -122.551455 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -445.977486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.977486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.615286 (E_RNA) where: Base-Base interactions energy: -329.713 where: short stacking energy: -132.681 Base-Backbone interact. energy: 0.663 local terms energy: -122.846698 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -571.531073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.531073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993784 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.280 local terms energy: -166.954446 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.653 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -558.654328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.654328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.049377 (E_RNA) where: Base-Base interactions energy: -401.423 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.005 local terms energy: -157.621770 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -51.112 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: 263 Temperature: 1.000000 Total energy: -555.929675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.929675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.250667 (E_RNA) where: Base-Base interactions energy: -395.266 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.009 local terms energy: -160.975533 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -50.826 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: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -555.062259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.062259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.174345 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.001 local terms energy: -162.689371 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -49.169 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -540.878706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.878706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.217391 (E_RNA) where: Base-Base interactions energy: -393.417 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.003 local terms energy: -147.798136 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -47.921 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -545.449736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.449736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.717868 (E_RNA) where: Base-Base interactions energy: -393.452 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.001 local terms energy: -153.264611 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.011 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: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -516.893051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.893051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.166439 (E_RNA) where: Base-Base interactions energy: -377.065 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.061 local terms energy: -140.357076 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -465.052685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.052685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.657046 (E_RNA) where: Base-Base interactions energy: -342.848 where: short stacking energy: -121.104 Base-Backbone interact. energy: 2.194 local terms energy: -125.003204 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -36.453 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -516.822996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.822996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.602690 (E_RNA) where: Base-Base interactions energy: -373.413 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.036 local terms energy: -144.153899 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -427.556706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.556706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.310166 (E_RNA) where: Base-Base interactions energy: -313.717 where: short stacking energy: -114.900 Base-Backbone interact. energy: 2.108 local terms energy: -121.353194 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -572.267967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.267967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394302 (E_RNA) where: Base-Base interactions energy: -410.543 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.000 local terms energy: -161.850928 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.039 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -556.788429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.788429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.166413 (E_RNA) where: Base-Base interactions energy: -408.055 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.004 local terms energy: -149.107656 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -49.431 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: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -554.992740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.751886 (E_RNA) where: Base-Base interactions energy: -402.644 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.281 local terms energy: -152.827045 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.894 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: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -541.834933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.834933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.520541 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.039 local terms energy: -148.950922 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -49.234 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -542.044632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.044632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.375955 (E_RNA) where: Base-Base interactions energy: -389.275 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.076 local terms energy: -153.729171 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -545.235167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.235167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.235961 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.043 local terms energy: -154.336178 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -483.359990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.359990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.877085 (E_RNA) where: Base-Base interactions energy: -352.213 where: short stacking energy: -124.386 Base-Backbone interact. energy: -1.340 local terms energy: -132.323878 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -515.270549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.270549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.770400 (E_RNA) where: Base-Base interactions energy: -381.661 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.027 local terms energy: -134.325644 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -508.664724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.664724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.758373 (E_RNA) where: Base-Base interactions energy: -380.260 where: short stacking energy: -140.072 Base-Backbone interact. energy: -0.003 local terms energy: -128.494691 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -47.817 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -505.015792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.015792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.482979 (E_RNA) where: Base-Base interactions energy: -370.120 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.003 local terms energy: -136.531587 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -575.616725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.616725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157626 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.005 local terms energy: -161.069443 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -50.957 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -570.923093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.923093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495548 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.002 local terms energy: -168.900206 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -551.541955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.541955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.734426 (E_RNA) where: Base-Base interactions energy: -403.362 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.173 local terms energy: -148.199866 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -49.187 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -536.381200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.718113 (E_RNA) where: Base-Base interactions energy: -379.700 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.002 local terms energy: -157.015995 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -46.132 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -547.439323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.439323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.699416 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.040 local terms energy: -154.700438 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.415 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: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -543.933144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.933144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.306135 (E_RNA) where: Base-Base interactions energy: -388.550 where: short stacking energy: -149.021 Base-Backbone interact. energy: -0.001 local terms energy: -155.754305 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.367 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -476.991423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.991423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.845645 (E_RNA) where: Base-Base interactions energy: -338.821 where: short stacking energy: -120.689 Base-Backbone interact. energy: 0.011 local terms energy: -143.035557 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -516.551812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.551812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.209903 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.045 local terms energy: -146.473030 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -50.063 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -503.764605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.764605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.589531 (E_RNA) where: Base-Base interactions energy: -364.831 where: short stacking energy: -135.087 Base-Backbone interact. energy: -0.227 local terms energy: -139.531939 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -506.213254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.213254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.676683 (E_RNA) where: Base-Base interactions energy: -379.451 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.011 local terms energy: -128.717533 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -574.998866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.145483 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.001 local terms energy: -167.213542 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.438 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: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -571.587793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.587793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.920460 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -148.180 Base-Backbone interact. energy: 0.678 local terms energy: -174.387607 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -52.741 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: 266 Temperature: 1.000000 Total energy: -555.721409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.721409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.020232 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.005 local terms energy: -143.315498 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -51.459 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: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -555.348571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.348571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.581519 (E_RNA) where: Base-Base interactions energy: -393.090 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.002 local terms energy: -162.489471 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.066 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -532.765187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.765187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.418090 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.004 local terms energy: -146.539643 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -535.244169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.244169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.600763 (E_RNA) where: Base-Base interactions energy: -385.372 where: short stacking energy: -139.609 Base-Backbone interact. energy: -0.731 local terms energy: -149.497510 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.123 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: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -531.394378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.394378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.440252 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.009 local terms energy: -139.643139 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -48.158 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: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -473.652561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.652561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.119538 (E_RNA) where: Base-Base interactions energy: -340.733 where: short stacking energy: -124.318 Base-Backbone interact. energy: 2.630 local terms energy: -136.016843 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -40.446 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -510.549532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.549532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.058944 (E_RNA) where: Base-Base interactions energy: -381.989 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.031 local terms energy: -129.038672 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -49.360 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -503.350757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.350757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.464696 (E_RNA) where: Base-Base interactions energy: -376.229 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.036 local terms energy: -128.492809 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -576.221128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.221128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.565330 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.001 local terms energy: -169.382808 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -574.653584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.653584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179898 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.015 local terms energy: -175.271363 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -551.395087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.395087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.600435 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.001 local terms energy: -149.227337 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -546.720175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.720175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.206829 (E_RNA) where: Base-Base interactions energy: -386.024 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.048 local terms energy: -161.135711 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.714 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -538.960187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.960187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556628 (E_RNA) where: Base-Base interactions energy: -392.219 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.003 local terms energy: -147.335169 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -47.560 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: 267 Temperature: 1.150000 Total energy: -541.807696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.807696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.323488 (E_RNA) where: Base-Base interactions energy: -395.987 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.002 local terms energy: -146.334549 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -526.560936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.560936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348104 (E_RNA) where: Base-Base interactions energy: -374.600 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.005 local terms energy: -152.743538 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -531.199862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.199862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.581166 (E_RNA) where: Base-Base interactions energy: -381.672 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.513 local terms energy: -150.305215 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -465.880620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.880620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.713268 (E_RNA) where: Base-Base interactions energy: -340.256 where: short stacking energy: -124.107 Base-Backbone interact. energy: 0.054 local terms energy: -126.511552 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -492.568622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.568622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.143323 (E_RNA) where: Base-Base interactions energy: -356.339 where: short stacking energy: -136.103 Base-Backbone interact. energy: 0.455 local terms energy: -143.531797 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -576.811746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.811746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032545 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.011 local terms energy: -175.265088 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.141 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -565.227399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.227399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414434 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.366 local terms energy: -164.046849 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -50.764 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: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -551.890374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241207 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.002 local terms energy: -149.840972 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.555 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -546.223492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.223492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.566459 (E_RNA) where: Base-Base interactions energy: -392.878 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.002 local terms energy: -153.687116 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -540.171462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.171462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.827560 (E_RNA) where: Base-Base interactions energy: -384.559 where: short stacking energy: -141.528 Base-Backbone interact. energy: -0.004 local terms energy: -156.903974 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -530.253401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.253401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.645193 (E_RNA) where: Base-Base interactions energy: -388.518 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.004 local terms energy: -142.122923 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -49.284 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -513.475044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.475044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.061034 (E_RNA) where: Base-Base interactions energy: -377.655 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.006 local terms energy: -137.449172 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -516.077357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.077357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.789709 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.045 local terms energy: -137.956732 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -495.762403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.762403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.445507 (E_RNA) where: Base-Base interactions energy: -365.836 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.163 local terms energy: -131.564984 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -459.248021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.248021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.246773 (E_RNA) where: Base-Base interactions energy: -321.149 where: short stacking energy: -116.694 Base-Backbone interact. energy: 0.707 local terms energy: -141.804667 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -39.125 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -573.265679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.265679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.571409 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.001 local terms energy: -161.575160 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.004 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -560.391750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.391750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.839132 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.124 local terms energy: -161.461430 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -52.819 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -563.367042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.367042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601921 (E_RNA) where: Base-Base interactions energy: -400.178 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.000 local terms energy: -163.424132 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.716 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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -549.946545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.946545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.217605 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.001 local terms energy: -146.680279 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.046 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -544.924866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.924866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.394179 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -148.844 Base-Backbone interact. energy: 0.017 local terms energy: -158.565131 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -533.821561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.391077 (E_RNA) where: Base-Base interactions energy: -387.877 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.162 local terms energy: -146.352608 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.416 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -512.417380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.417380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.773076 (E_RNA) where: Base-Base interactions energy: -383.655 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.015 local terms energy: -129.102382 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -43.695 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: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -515.734419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.734419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.447519 (E_RNA) where: Base-Base interactions energy: -368.632 where: short stacking energy: -139.567 Base-Backbone interact. energy: 0.379 local terms energy: -148.491121 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -514.818888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.818888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.080013 (E_RNA) where: Base-Base interactions energy: -355.677 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.013 local terms energy: -160.389483 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -457.686307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.686307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.383133 (E_RNA) where: Base-Base interactions energy: -346.104 where: short stacking energy: -130.757 Base-Backbone interact. energy: -2.528 local terms energy: -109.750552 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -572.197184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.197184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.689076 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.000 local terms energy: -163.423193 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -560.395414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.395414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521765 (E_RNA) where: Base-Base interactions energy: -401.812 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.044 local terms energy: -158.666715 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.713 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -553.186124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.186124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.305736 (E_RNA) where: Base-Base interactions energy: -395.252 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.001 local terms energy: -159.250375 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 1.120 (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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -549.805290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.805290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.998555 (E_RNA) where: Base-Base interactions energy: -395.693 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.001 local terms energy: -154.304603 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -535.269486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.269486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.628712 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.284 local terms energy: -142.863371 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -530.723805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.723805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.214415 (E_RNA) where: Base-Base interactions energy: -388.739 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.017 local terms energy: -142.569841 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -524.931381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.931381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361041 (E_RNA) where: Base-Base interactions energy: -371.059 where: short stacking energy: -134.454 Base-Backbone interact. energy: -0.030 local terms energy: -154.474491 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -506.597160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.597160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.909394 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.300 local terms energy: -131.345992 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -43.255 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: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -517.815324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.815324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.016394 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.061 local terms energy: -137.589123 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -48.520 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -448.933850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.933850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.116615 (E_RNA) where: Base-Base interactions energy: -322.589 where: short stacking energy: -107.935 Base-Backbone interact. energy: -0.176 local terms energy: -129.352088 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -571.818476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.233071 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.002 local terms energy: -167.336841 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -52.021 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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -572.745349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.745349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061027 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.631 local terms energy: -156.907520 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -49.191 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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -556.223101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.223101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.697189 (E_RNA) where: Base-Base interactions energy: -399.633 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.006 local terms energy: -157.117169 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -550.616137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.616137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086828 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.000 local terms energy: -149.816676 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -51.192 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: 271 Temperature: 1.100000 Total energy: -541.995477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.995477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.585143 (E_RNA) where: Base-Base interactions energy: -386.758 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.787 local terms energy: -155.040216 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.928 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -537.767485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.767485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.465931 (E_RNA) where: Base-Base interactions energy: -388.213 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.005 local terms energy: -152.061935 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -516.405499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.405499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.009867 (E_RNA) where: Base-Base interactions energy: -385.170 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.003 local terms energy: -131.855958 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -518.083097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.705737 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.007 local terms energy: -142.817090 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -45.689 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -500.899295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.899295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.543208 (E_RNA) where: Base-Base interactions energy: -367.084 where: short stacking energy: -138.143 Base-Backbone interact. energy: -0.216 local terms energy: -134.243537 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -44.087 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -432.679270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.679270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.087947 (E_RNA) where: Base-Base interactions energy: -308.989 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.814 local terms energy: -128.284499 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -565.310767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.585142 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.001 local terms energy: -166.665927 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -565.142560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.142560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.636428 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.287 local terms energy: -158.590392 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -562.421145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.421145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819417 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.001 local terms energy: -164.520412 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.058 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: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -555.998655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.270628 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.002 local terms energy: -152.282289 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -545.179993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.179993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.631393 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -152.169 Base-Backbone interact. energy: -0.001 local terms energy: -151.777141 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -535.181019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.181019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.114408 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -151.753 Base-Backbone interact. energy: -0.591 local terms energy: -145.760374 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -528.022258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.022258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.461482 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.002 local terms energy: -135.176519 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -47.400 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: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -522.986801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.986801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.311524 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -137.675 Base-Backbone interact. energy: 0.272 local terms energy: -146.834610 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -486.163541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.163541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.724074 (E_RNA) where: Base-Base interactions energy: -357.016 where: short stacking energy: -129.953 Base-Backbone interact. energy: -0.008 local terms energy: -129.700116 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -45.783 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -436.066065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.066065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.876495 (E_RNA) where: Base-Base interactions energy: -308.538 where: short stacking energy: -109.144 Base-Backbone interact. energy: -0.235 local terms energy: -133.103889 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -563.641020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.641020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.889329 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.128 local terms energy: -163.241820 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.687 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -559.494884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755819 (E_RNA) where: Base-Base interactions energy: -394.818 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.006 local terms energy: -164.931517 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -50.817 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -561.869602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.315136 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.005 local terms energy: -159.222878 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -558.906927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.906927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251558 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.002 local terms energy: -163.510434 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.338 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -529.604165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.604165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.054778 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.004 local terms energy: -138.792260 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -527.250467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.250467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.740101 (E_RNA) where: Base-Base interactions energy: -371.192 where: short stacking energy: -148.841 Base-Backbone interact. energy: -0.045 local terms energy: -156.503448 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -46.490 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -535.621824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.621824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.784833 (E_RNA) where: Base-Base interactions energy: -386.682 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.061 local terms energy: -149.041906 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -512.023145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.023145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.834401 (E_RNA) where: Base-Base interactions energy: -370.328 where: short stacking energy: -133.496 Base-Backbone interact. energy: -0.283 local terms energy: -142.223174 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -46.028 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: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -502.186078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.186078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.617558 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -139.105 Base-Backbone interact. energy: -0.412 local terms energy: -135.170752 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -45.528 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -446.644627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.644627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.169232 (E_RNA) where: Base-Base interactions energy: -335.472 where: short stacking energy: -114.713 Base-Backbone interact. energy: 1.373 local terms energy: -116.069719 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -568.274473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.274473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.491828 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.002 local terms energy: -160.682268 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.837 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: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -571.137649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.137649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.360772 (E_RNA) where: Base-Base interactions energy: -408.345 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.002 local terms energy: -163.716725 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -555.254468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.254468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803568 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.005 local terms energy: -156.769443 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -51.007 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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -551.042192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.042192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.392760 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.043 local terms energy: -155.938186 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -52.853 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: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -541.674254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.674254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.043925 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.007 local terms energy: -154.258507 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.232 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: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -530.868558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.868558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.074019 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.002 local terms energy: -142.174899 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -528.513997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.513997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.946497 (E_RNA) where: Base-Base interactions energy: -383.802 where: short stacking energy: -142.634 Base-Backbone interact. energy: -0.002 local terms energy: -145.142394 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -45.726 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -518.008102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.008102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.780522 (E_RNA) where: Base-Base interactions energy: -371.110 where: short stacking energy: -144.601 Base-Backbone interact. energy: -0.158 local terms energy: -147.512524 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -44.733 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -458.464198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.464198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.943539 (E_RNA) where: Base-Base interactions energy: -328.731 where: short stacking energy: -111.660 Base-Backbone interact. energy: -1.380 local terms energy: -129.832467 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -509.827001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.827001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.349744 (E_RNA) where: Base-Base interactions energy: -369.822 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.181 local terms energy: -140.347299 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -45.562 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: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -567.645956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.091774 (E_RNA) where: Base-Base interactions energy: -405.180 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.002 local terms energy: -162.910578 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -49.370 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -562.551489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.551489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052448 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.590 local terms energy: -160.735912 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.072 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -557.748981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.096849 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.002 local terms energy: -160.860548 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.983 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: 275 Temperature: 1.050000 Total energy: -547.632652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.402287 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.002 local terms energy: -155.771025 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -544.708654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.708654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.443142 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.280 local terms energy: -149.865962 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -52.070 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -525.094764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.094764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.276483 (E_RNA) where: Base-Base interactions energy: -381.531 where: short stacking energy: -140.695 Base-Backbone interact. energy: -0.404 local terms energy: -144.365302 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -525.904920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.904920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210503 (E_RNA) where: Base-Base interactions energy: -382.909 where: short stacking energy: -141.168 Base-Backbone interact. energy: -0.185 local terms energy: -143.116514 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -524.482945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.482945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.005698 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.008 local terms energy: -133.976685 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -48.608 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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -441.790312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.790312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.258931 (E_RNA) where: Base-Base interactions energy: -330.808 where: short stacking energy: -119.166 Base-Backbone interact. energy: 3.622 local terms energy: -120.073038 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 5.469 (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: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -504.358178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.358178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.736642 (E_RNA) where: Base-Base interactions energy: -372.265 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.027 local terms energy: -134.937468 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -570.743643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.743643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.065937 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.001 local terms energy: -163.056613 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -561.254062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.254062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.349319 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.002 local terms energy: -161.728390 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.871 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: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -554.126250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.324316 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.001 local terms energy: -158.263394 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -47.727 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: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -560.823698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.823698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.127755 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.002 local terms energy: -154.287637 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.801 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: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -535.626363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.626363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881644 (E_RNA) where: Base-Base interactions energy: -393.551 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.002 local terms energy: -143.328341 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -524.773262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.773262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.860925 (E_RNA) where: Base-Base interactions energy: -379.062 where: short stacking energy: -142.571 Base-Backbone interact. energy: -0.211 local terms energy: -146.351061 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -526.177071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.177071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.675239 (E_RNA) where: Base-Base interactions energy: -390.520 where: short stacking energy: -148.059 Base-Backbone interact. energy: -0.002 local terms energy: -137.153284 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.081 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: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -518.218197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.218197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.652749 (E_RNA) where: Base-Base interactions energy: -377.020 where: short stacking energy: -145.380 Base-Backbone interact. energy: -0.577 local terms energy: -141.400445 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -517.985432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.985432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.740858 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.016 local terms energy: -129.961900 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -412.019211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.019211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.702599 (E_RNA) where: Base-Base interactions energy: -302.997 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.958 local terms energy: -117.747821 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 9.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -569.942823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303696 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.000 local terms energy: -164.488461 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.564 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: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -561.299406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.675500 (E_RNA) where: Base-Base interactions energy: -406.749 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.001 local terms energy: -154.925713 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.923 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: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -562.902893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.902893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630524 (E_RNA) where: Base-Base interactions energy: -401.197 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.000 local terms energy: -162.433130 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -551.068443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.068443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.231940 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.004 local terms energy: -161.740813 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -50.621 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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -538.627661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.627661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.935524 (E_RNA) where: Base-Base interactions energy: -387.142 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.005 local terms energy: -151.788553 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -49.800 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: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -531.695899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.695899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.438946 (E_RNA) where: Base-Base interactions energy: -389.074 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.003 local terms energy: -147.572125 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -511.605698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.605698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.581617 (E_RNA) where: Base-Base interactions energy: -371.336 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.005 local terms energy: -141.240787 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -523.722700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.722700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.978316 (E_RNA) where: Base-Base interactions energy: -377.526 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.022 local terms energy: -146.430289 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -48.729 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: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -505.989637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.989637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.986015 (E_RNA) where: Base-Base interactions energy: -365.784 where: short stacking energy: -138.941 Base-Backbone interact. energy: -0.130 local terms energy: -142.072640 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 1.996 (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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -416.743436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.743436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.090697 (E_RNA) where: Base-Base interactions energy: -302.683 where: short stacking energy: -110.800 Base-Backbone interact. energy: 0.176 local terms energy: -121.583601 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -573.988017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.988017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.441778 (E_RNA) where: Base-Base interactions energy: -405.043 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.000 local terms energy: -169.398808 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -49.453 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -569.737586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866719 (E_RNA) where: Base-Base interactions energy: -403.325 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.001 local terms energy: -166.541128 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.225 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -555.723355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.723355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153868 (E_RNA) where: Base-Base interactions energy: -392.592 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.019 local terms energy: -163.543103 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.938 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -548.314806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.314806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.756820 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.001 local terms energy: -154.143666 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -542.267085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625845 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.001 local terms energy: -153.718221 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -524.125458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.125458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.510566 (E_RNA) where: Base-Base interactions energy: -383.942 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.006 local terms energy: -143.235436 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -528.801740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.801740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.060023 (E_RNA) where: Base-Base interactions energy: -384.718 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.015 local terms energy: -145.213860 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -512.518219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.518219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.790862 (E_RNA) where: Base-Base interactions energy: -378.158 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.231 local terms energy: -134.402388 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.867 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -513.144360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.108658 (E_RNA) where: Base-Base interactions energy: -373.036 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.048 local terms energy: -141.024464 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -430.943390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.943390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.344257 (E_RNA) where: Base-Base interactions energy: -312.724 where: short stacking energy: -105.299 Base-Backbone interact. energy: 3.153 local terms energy: -123.773206 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -568.566145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.566145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.838771 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -156.237 Base-Backbone interact. energy: 0.678 local terms energy: -162.494283 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -50.869 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: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -564.806244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.806244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.137600 (E_RNA) where: Base-Base interactions energy: -400.455 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.001 local terms energy: -164.681564 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.919 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: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -556.286197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.286197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.593102 (E_RNA) where: Base-Base interactions energy: -396.738 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.004 local terms energy: -159.850240 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.151 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: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -544.147784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.147784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.835447 (E_RNA) where: Base-Base interactions energy: -394.190 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.002 local terms energy: -150.643460 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.287 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -558.419901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.419901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.571066 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.012 local terms energy: -160.411910 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.620 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -528.859108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.859108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.380382 (E_RNA) where: Base-Base interactions energy: -389.382 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.166 local terms energy: -140.577376 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -518.399313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.399313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.861573 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.007 local terms energy: -135.660740 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -46.567 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: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -518.385163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.385163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632642 (E_RNA) where: Base-Base interactions energy: -376.111 where: short stacking energy: -137.323 Base-Backbone interact. energy: -0.002 local terms energy: -143.284554 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -532.443315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.443315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.866999 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.165 local terms energy: -143.219905 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.751 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -430.395709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.395709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.694196 (E_RNA) where: Base-Base interactions energy: -312.833 where: short stacking energy: -109.602 Base-Backbone interact. energy: -0.025 local terms energy: -121.836880 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -574.140922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.140922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326604 (E_RNA) where: Base-Base interactions energy: -402.888 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.000 local terms energy: -171.438258 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -53.200 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: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -570.863763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.863763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.027578 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.001 local terms energy: -163.479814 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -557.813077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.197655 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.044 local terms energy: -155.514264 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -553.512483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.588747 (E_RNA) where: Base-Base interactions energy: -389.142 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.001 local terms energy: -165.445635 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -544.170793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.170793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.473104 (E_RNA) where: Base-Base interactions energy: -385.971 where: short stacking energy: -145.889 Base-Backbone interact. energy: 0.067 local terms energy: -158.568477 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -50.307 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: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -530.933257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.933257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.130419 (E_RNA) where: Base-Base interactions energy: -393.860 where: short stacking energy: -150.524 Base-Backbone interact. energy: -0.002 local terms energy: -137.268465 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -50.765 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -521.061864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.061864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.689847 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.244 local terms energy: -139.246022 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -44.167 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: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -519.337499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.337499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.792675 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.323 local terms energy: -140.953397 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -519.399536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.399536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784187 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.005 local terms energy: -135.524106 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -436.839438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.839438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.900392 (E_RNA) where: Base-Base interactions energy: -327.773 where: short stacking energy: -115.376 Base-Backbone interact. energy: 0.602 local terms energy: -116.729036 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 7.061 (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: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -576.918146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.186751 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.510 local terms energy: -171.636520 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.569 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -568.596730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678167 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.290 local terms energy: -156.548518 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -551.672653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.672653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.310781 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.291 local terms energy: -159.384600 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.638 (S_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: 281 Temperature: 1.050000 Total energy: -551.169547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.169547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.452228 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.001 local terms energy: -160.246146 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.687 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: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -549.058164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.058164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.410468 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.002 local terms energy: -151.839438 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -48.871 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -530.285388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.285388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.058312 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.122 local terms energy: -149.629887 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -46.911 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: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -523.957005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.957005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.036277 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -138.911 Base-Backbone interact. energy: 0.979 local terms energy: -147.244984 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -515.483772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.483772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852600 (E_RNA) where: Base-Base interactions energy: -376.568 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.001 local terms energy: -139.955474 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -509.603747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.603747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.150757 (E_RNA) where: Base-Base interactions energy: -369.604 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.580 local terms energy: -139.967186 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.259 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -457.029204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.029204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.573867 (E_RNA) where: Base-Base interactions energy: -341.224 where: short stacking energy: -123.986 Base-Backbone interact. energy: 0.140 local terms energy: -119.489468 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -570.876651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.876651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.177031 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.000 local terms energy: -166.944188 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -52.273 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -560.267651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.267651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.565917 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.001 local terms energy: -165.978937 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -554.837659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.837659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.273086 (E_RNA) where: Base-Base interactions energy: -397.337 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.002 local terms energy: -157.934381 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.171 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: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -551.768601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.258829 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.001 local terms energy: -161.223436 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -46.975 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: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -540.929361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.160326 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.002 local terms energy: -139.551188 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.291 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: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -536.828413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.828413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.746496 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.054 local terms energy: -149.465347 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -522.526949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.526949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.819045 (E_RNA) where: Base-Base interactions energy: -380.274 where: short stacking energy: -149.925 Base-Backbone interact. energy: -0.001 local terms energy: -143.305867 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -516.639271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.639271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.925030 (E_RNA) where: Base-Base interactions energy: -378.027 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.137 local terms energy: -139.761124 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 1.286 (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: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -430.899487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.899487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.765380 (E_RNA) where: Base-Base interactions energy: -323.778 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.709 local terms energy: -112.278158 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -501.568764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.568764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.965118 (E_RNA) where: Base-Base interactions energy: -374.841 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.004 local terms energy: -127.119638 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.814 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -573.064647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.064647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124703 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.041 local terms energy: -161.535957 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -46.827 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: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -562.441554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.611528 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -150.096 Base-Backbone interact. energy: -0.002 local terms energy: -156.326431 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -48.220 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -557.893427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.893427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.150998 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.001 local terms energy: -165.255061 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -553.178191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.178191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.669098 (E_RNA) where: Base-Base interactions energy: -392.841 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.000 local terms energy: -160.827778 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -543.630203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.630203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.827301 (E_RNA) where: Base-Base interactions energy: -388.510 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.004 local terms energy: -155.313326 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.314 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -544.461555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.461555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804482 (E_RNA) where: Base-Base interactions energy: -391.695 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.001 local terms energy: -153.108002 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -509.592438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.592438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.630016 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -140.635 Base-Backbone interact. energy: -0.002 local terms energy: -132.605527 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -530.542944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.542944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.979771 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -144.489 Base-Backbone interact. energy: -0.182 local terms energy: -154.559474 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -453.926041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.926041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.094465 (E_RNA) where: Base-Base interactions energy: -339.197 where: short stacking energy: -117.096 Base-Backbone interact. energy: 0.689 local terms energy: -116.586755 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -35.739 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -477.180303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.180303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.624686 (E_RNA) where: Base-Base interactions energy: -349.734 where: short stacking energy: -128.853 Base-Backbone interact. energy: -0.001 local terms energy: -130.039881 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -577.462190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782751 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.074 local terms energy: -169.036977 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -53.103 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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -560.841575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.267332 (E_RNA) where: Base-Base interactions energy: -395.261 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.002 local terms energy: -166.004409 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -51.232 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: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -545.689091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.689091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.961094 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.001 local terms energy: -152.315502 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -46.444 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -558.681765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.681765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868722 (E_RNA) where: Base-Base interactions energy: -399.607 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.123 local terms energy: -159.410941 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -543.623855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846506 (E_RNA) where: Base-Base interactions energy: -396.822 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.002 local terms energy: -147.022078 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -50.217 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -531.009929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.009929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.631599 (E_RNA) where: Base-Base interactions energy: -391.247 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.284 local terms energy: -140.101042 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -46.281 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: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -515.725358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.725358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.592929 (E_RNA) where: Base-Base interactions energy: -374.441 where: short stacking energy: -139.253 Base-Backbone interact. energy: -0.666 local terms energy: -142.485496 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -523.511748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.511748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.138260 (E_RNA) where: Base-Base interactions energy: -380.850 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.164 local terms energy: -143.124252 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -503.145510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.145510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.098173 (E_RNA) where: Base-Base interactions energy: -361.935 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.001 local terms energy: -142.163096 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -446.775814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.775814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.759359 (E_RNA) where: Base-Base interactions energy: -317.043 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.377 local terms energy: -132.339405 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -573.414465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.414465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.587861 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.001 local terms energy: -169.364357 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -51.476 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -556.099938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724697 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.002 local terms energy: -151.226208 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.202 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -549.816689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.485209 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.001 local terms energy: -151.430307 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -553.311322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.311322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547071 (E_RNA) where: Base-Base interactions energy: -403.055 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.317 local terms energy: -150.255639 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -548.385247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.385247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.830666 (E_RNA) where: Base-Base interactions energy: -395.142 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.002 local terms energy: -153.686585 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -50.110 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -535.253660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.253660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.769737 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.290 local terms energy: -148.948925 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -510.870087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.870087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.319668 (E_RNA) where: Base-Base interactions energy: -372.432 where: short stacking energy: -137.519 Base-Backbone interact. energy: -0.358 local terms energy: -138.529335 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -45.080 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -519.476062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.476062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.094689 (E_RNA) where: Base-Base interactions energy: -371.442 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.173 local terms energy: -148.479988 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -516.596794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.596794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.993379 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.007 local terms energy: -138.237459 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -44.654 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -438.014388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.014388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.361168 (E_RNA) where: Base-Base interactions energy: -322.636 where: short stacking energy: -111.061 Base-Backbone interact. energy: 0.083 local terms energy: -119.808642 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -35.258 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -560.705408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.905527 (E_RNA) where: Base-Base interactions energy: -397.813 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.001 local terms energy: -163.091428 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -47.611 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -565.672499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.672499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.567051 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.000 local terms energy: -159.550053 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -558.990770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.216768 (E_RNA) where: Base-Base interactions energy: -408.414 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.001 local terms energy: -150.944544 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -550.865614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.865614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.976673 (E_RNA) where: Base-Base interactions energy: -396.397 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.001 local terms energy: -154.578845 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.956 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: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -538.190575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.190575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.656039 (E_RNA) where: Base-Base interactions energy: -386.129 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.122 local terms energy: -153.335644 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -535.278250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.278250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.719078 (E_RNA) where: Base-Base interactions energy: -385.793 where: short stacking energy: -143.461 Base-Backbone interact. energy: -0.001 local terms energy: -149.924179 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -531.486624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.486624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.344405 (E_RNA) where: Base-Base interactions energy: -380.201 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.070 local terms energy: -152.073306 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.448 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: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -510.388889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.388889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.937702 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -136.250 Base-Backbone interact. energy: -0.005 local terms energy: -138.101037 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.294 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -525.409325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.409325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.871949 (E_RNA) where: Base-Base interactions energy: -374.598 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.000 local terms energy: -151.273385 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.948 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: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -448.092534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.092534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.121255 (E_RNA) where: Base-Base interactions energy: -326.572 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.045 local terms energy: -124.504008 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -569.348895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.649312 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.002 local terms energy: -169.783363 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -48.465 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -563.469964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.469964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.622774 (E_RNA) where: Base-Base interactions energy: -399.321 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.211 local terms energy: -164.090342 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.148 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -558.934298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.934298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.392157 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.006 local terms energy: -157.908870 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -544.485518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.485518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.069093 (E_RNA) where: Base-Base interactions energy: -390.942 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.001 local terms energy: -154.126704 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -47.864 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: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -550.103394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.103394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.426943 (E_RNA) where: Base-Base interactions energy: -394.926 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.042 local terms energy: -156.674919 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -534.351828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.351828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.546301 (E_RNA) where: Base-Base interactions energy: -383.295 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.002 local terms energy: -151.249991 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.943 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -526.034533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.034533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.994733 (E_RNA) where: Base-Base interactions energy: -379.579 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.248 local terms energy: -147.167432 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -531.102006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.102006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794398 (E_RNA) where: Base-Base interactions energy: -386.300 where: short stacking energy: -150.859 Base-Backbone interact. energy: -0.005 local terms energy: -145.915867 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -513.121246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.121246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.591259 (E_RNA) where: Base-Base interactions energy: -376.355 where: short stacking energy: -142.808 Base-Backbone interact. energy: -0.009 local terms energy: -137.227882 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -45.347 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: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -441.983150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.983150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.115849 (E_RNA) where: Base-Base interactions energy: -342.650 where: short stacking energy: -121.522 Base-Backbone interact. energy: 0.816 local terms energy: -107.281553 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -566.396882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.396882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.868703 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.001 local terms energy: -165.931908 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -564.796007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149060 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.042 local terms energy: -164.715081 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -51.262 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -556.624361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986237 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.000 local terms energy: -154.583792 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.015 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: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -538.272952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.272952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.619595 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.402 local terms energy: -144.688957 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -48.450 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -535.660209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.159092 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.001 local terms energy: -149.297974 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -47.539 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -533.008013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.008013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.382252 (E_RNA) where: Base-Base interactions energy: -385.988 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.002 local terms energy: -147.392872 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -47.952 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: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -530.057828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.057828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.175490 (E_RNA) where: Base-Base interactions energy: -384.471 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.002 local terms energy: -146.702481 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -510.714455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.714455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.733814 (E_RNA) where: Base-Base interactions energy: -379.010 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.159 local terms energy: -134.662056 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -509.782513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.782513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.199369 (E_RNA) where: Base-Base interactions energy: -381.699 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.016 local terms energy: -128.485271 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.417 (S_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: 288 Temperature: 1.350000 Total energy: -443.888290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.888290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.103105 (E_RNA) where: Base-Base interactions energy: -326.940 where: short stacking energy: -116.429 Base-Backbone interact. energy: -0.580 local terms energy: -121.583048 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 5.215 (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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -575.403525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.403525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541198 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.000 local terms energy: -164.835966 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -51.185 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -584.103154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.103154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528663 (E_RNA) where: Base-Base interactions energy: -418.421 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.001 local terms energy: -166.107042 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.983 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: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -553.059525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.059525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.567016 (E_RNA) where: Base-Base interactions energy: -394.792 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.004 local terms energy: -158.770469 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -548.963358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.963358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931667 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.001 local terms energy: -159.232806 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -541.268282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.268282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666096 (E_RNA) where: Base-Base interactions energy: -388.520 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.001 local terms energy: -153.145455 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.648 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -537.990073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.990073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.937626 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.005 local terms energy: -145.738754 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -530.505757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.505757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.087076 (E_RNA) where: Base-Base interactions energy: -385.141 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.004 local terms energy: -145.942526 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -46.672 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -511.560597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.560597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.077401 (E_RNA) where: Base-Base interactions energy: -369.191 where: short stacking energy: -133.532 Base-Backbone interact. energy: -0.035 local terms energy: -142.851694 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -48.371 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -515.943641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.943641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602311 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.003 local terms energy: -136.057787 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -462.132111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.132111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.306561 (E_RNA) where: Base-Base interactions energy: -347.578 where: short stacking energy: -120.106 Base-Backbone interact. energy: -0.487 local terms energy: -116.604377 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -566.056978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.489462 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.003 local terms energy: -168.569462 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -559.785768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.785768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082155 (E_RNA) where: Base-Base interactions energy: -399.915 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.001 local terms energy: -160.214637 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -561.434592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.434592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.503117 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -148.759 Base-Backbone interact. energy: -0.042 local terms energy: -156.793702 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -50.606 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -553.551006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.551006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955667 (E_RNA) where: Base-Base interactions energy: -399.559 where: short stacking energy: -149.941 Base-Backbone interact. energy: -0.001 local terms energy: -154.852230 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -540.633453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.633453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.183465 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.002 local terms energy: -141.238937 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -48.375 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -541.329620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.329620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541034 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.004 local terms energy: -144.630239 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -50.007 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -533.943840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.943840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.357010 (E_RNA) where: Base-Base interactions energy: -394.878 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.001 local terms energy: -139.477501 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -50.290 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: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -518.982446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.982446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.771757 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.005 local terms energy: -140.993900 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -516.864951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.864951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.020867 (E_RNA) where: Base-Base interactions energy: -367.412 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.002 local terms energy: -150.606367 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -444.137168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.137168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.364672 (E_RNA) where: Base-Base interactions energy: -333.336 where: short stacking energy: -115.590 Base-Backbone interact. energy: 1.207 local terms energy: -114.235042 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -564.408385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.408385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.780697 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.009 local terms energy: -161.120557 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -563.995098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.995098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.577246 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.239 local terms energy: -162.474311 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -557.138661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.138661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.852345 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.003 local terms energy: -162.392560 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -48.829 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: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -544.868414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.868414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.086103 (E_RNA) where: Base-Base interactions energy: -389.978 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.001 local terms energy: -155.107582 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.702 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -552.574918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.574918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.951059 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.004 local terms energy: -158.992228 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -538.500952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.500952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.029178 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.002 local terms energy: -149.887913 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -49.590 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -527.302157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.302157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.771968 (E_RNA) where: Base-Base interactions energy: -387.550 where: short stacking energy: -147.672 Base-Backbone interact. energy: 0.573 local terms energy: -140.795632 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -48.392 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -525.503306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.503306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267489 (E_RNA) where: Base-Base interactions energy: -379.099 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.021 local terms energy: -147.147931 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -526.327009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.451296 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.077 local terms energy: -156.911212 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.230 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: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -447.980759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.980759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.548238 (E_RNA) where: Base-Base interactions energy: -325.350 where: short stacking energy: -115.920 Base-Backbone interact. energy: -1.402 local terms energy: -123.796424 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -568.533269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843749 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.000 local terms energy: -170.695652 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -50.312 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -561.303920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.303920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.589871 (E_RNA) where: Base-Base interactions energy: -410.677 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.008 local terms energy: -150.904954 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.316 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -556.379770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.379770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.490270 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.002 local terms energy: -154.632994 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.569 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: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -549.672337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.672337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365652 (E_RNA) where: Base-Base interactions energy: -396.388 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.002 local terms energy: -153.975446 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.337 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -552.631513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.631513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.864844 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.001 local terms energy: -159.248753 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -529.027642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.027642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.521115 (E_RNA) where: Base-Base interactions energy: -386.942 where: short stacking energy: -148.599 Base-Backbone interact. energy: -0.044 local terms energy: -142.534646 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.073 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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -528.424760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.424760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.739309 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.001 local terms energy: -142.292173 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -44.265 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: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -520.114942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.114942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.677313 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.001 local terms energy: -145.051180 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -47.034 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -464.498106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.498106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.268556 (E_RNA) where: Base-Base interactions energy: -338.380 where: short stacking energy: -122.874 Base-Backbone interact. energy: -0.776 local terms energy: -129.112767 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -38.161 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: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -510.515443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.515443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.183817 (E_RNA) where: Base-Base interactions energy: -369.633 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.004 local terms energy: -141.546845 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -574.754356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780441 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.001 local terms energy: -162.884047 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.261 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -562.508993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.508993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686878 (E_RNA) where: Base-Base interactions energy: -402.437 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.003 local terms energy: -160.246807 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -50.158 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -556.742682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128002 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.004 local terms energy: -160.426948 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -550.964901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.964901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.026560 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.001 local terms energy: -155.468960 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.062 (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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -544.773732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.773732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107663 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.002 local terms energy: -156.613708 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -51.074 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: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -536.793616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.793616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.463606 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.004 local terms energy: -149.913370 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -519.014103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.014103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.793837 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.577 local terms energy: -139.196340 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.426 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: 293 Temperature: 1.250000 Total energy: -530.219576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.219576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.699808 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.002 local terms energy: -138.476809 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -459.403613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.403613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.397591 (E_RNA) where: Base-Base interactions energy: -336.619 where: short stacking energy: -121.248 Base-Backbone interact. energy: -0.167 local terms energy: -124.610944 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -39.223 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: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -508.575275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.575275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.948364 (E_RNA) where: Base-Base interactions energy: -362.733 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.004 local terms energy: -146.212011 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -46.416 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -572.285069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.285069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.469156 (E_RNA) where: Base-Base interactions energy: -403.003 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.001 local terms energy: -169.464947 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -48.542 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -567.570989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.570989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699674 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.005 local terms energy: -159.200202 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -550.664240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.664240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827561 (E_RNA) where: Base-Base interactions energy: -397.677 where: short stacking energy: -152.888 Base-Backbone interact. energy: 0.729 local terms energy: -153.879821 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.494 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -550.635127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.961795 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -142.830 Base-Backbone interact. energy: -0.001 local terms energy: -164.436923 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -545.125213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.125213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.178700 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -147.091 Base-Backbone interact. energy: -0.001 local terms energy: -151.400937 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -544.972431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.972431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.200322 (E_RNA) where: Base-Base interactions energy: -385.997 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.156 local terms energy: -159.047104 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.889 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: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -530.441509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.441509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.543931 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -143.220 Base-Backbone interact. energy: 0.554 local terms energy: -149.496217 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -51.730 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: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -508.492977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.492977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.980870 (E_RNA) where: Base-Base interactions energy: -363.606 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.002 local terms energy: -146.372908 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -516.516800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.516800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.960737 (E_RNA) where: Base-Base interactions energy: -376.394 where: short stacking energy: -142.523 Base-Backbone interact. energy: -0.002 local terms energy: -140.565534 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -44.733 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: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -458.989900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.989900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.645989 (E_RNA) where: Base-Base interactions energy: -339.979 where: short stacking energy: -120.275 Base-Backbone interact. energy: 1.457 local terms energy: -125.123534 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -41.582 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -572.658547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.658547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077378 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.001 local terms energy: -165.647138 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.639 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: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -563.279094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.490628 (E_RNA) where: Base-Base interactions energy: -404.863 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.003 local terms energy: -158.625264 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -50.840 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -560.251391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.358370 (E_RNA) where: Base-Base interactions energy: -403.522 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.001 local terms energy: -156.834740 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -48.671 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -564.096150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.096150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379242 (E_RNA) where: Base-Base interactions energy: -400.044 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.310 local terms energy: -164.172433 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -543.094746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.094746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.665995 (E_RNA) where: Base-Base interactions energy: -391.190 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.249 local terms energy: -152.226948 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.080 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -548.615784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.615784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782724 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.002 local terms energy: -157.674067 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -48.240 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -522.587048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.587048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.935344 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.029 local terms energy: -139.475827 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -539.393706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.393706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.000820 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.006 local terms energy: -153.264391 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -510.139678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.139678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.584992 (E_RNA) where: Base-Base interactions energy: -375.122 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.003 local terms energy: -135.459784 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -44.431 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -455.704959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.704959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.167820 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -119.610 Base-Backbone interact. energy: 0.357 local terms energy: -118.255824 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 3.463 (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: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -576.330994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574483 (E_RNA) where: Base-Base interactions energy: -407.138 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.001 local terms energy: -169.436391 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -50.978 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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -568.805226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.805226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090274 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.002 local terms energy: -162.463870 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -51.627 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: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -562.000394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.000394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.692683 (E_RNA) where: Base-Base interactions energy: -408.033 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.002 local terms energy: -154.658047 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.572 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: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -546.429013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.429013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.133440 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.000 local terms energy: -151.559764 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -46.458 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -561.744639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.744639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336966 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.002 local terms energy: -163.147376 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.998 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -539.558704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.558704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.972297 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.042 local terms energy: -149.557104 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -50.250 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: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -521.332270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.332270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.786398 (E_RNA) where: Base-Base interactions energy: -385.000 where: short stacking energy: -145.344 Base-Backbone interact. energy: -0.003 local terms energy: -136.783020 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -48.802 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: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -511.473608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.473608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.757936 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -142.015 Base-Backbone interact. energy: -0.296 local terms energy: -141.800420 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -517.924427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.924427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.398642 (E_RNA) where: Base-Base interactions energy: -379.526 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.001 local terms energy: -138.872582 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -48.096 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -466.261165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.261165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.114872 (E_RNA) where: Base-Base interactions energy: -339.050 where: short stacking energy: -123.250 Base-Backbone interact. energy: 1.032 local terms energy: -137.097374 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -565.087194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396645 (E_RNA) where: Base-Base interactions energy: -400.951 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.004 local terms energy: -164.441345 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.103 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: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -563.573811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.573811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000148 (E_RNA) where: Base-Base interactions energy: -407.496 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.001 local terms energy: -156.503625 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.325 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: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -554.511332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.511332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.800327 (E_RNA) where: Base-Base interactions energy: -398.182 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.005 local terms energy: -156.845485 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -556.975798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183721 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.000 local terms energy: -161.652092 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -49.335 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: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -542.112508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.112508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.242543 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.002 local terms energy: -148.058009 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -47.127 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: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -537.929733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.929733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.399750 (E_RNA) where: Base-Base interactions energy: -392.010 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.001 local terms energy: -147.046098 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -528.560715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.560715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.372146 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.002 local terms energy: -137.843071 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.636 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -513.443084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.443084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.663497 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.001 local terms energy: -137.288502 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.383 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -511.927522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.927522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.668706 (E_RNA) where: Base-Base interactions energy: -374.353 where: short stacking energy: -149.560 Base-Backbone interact. energy: -0.292 local terms energy: -138.865506 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -462.133366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.133366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.977953 (E_RNA) where: Base-Base interactions energy: -339.012 where: short stacking energy: -123.094 Base-Backbone interact. energy: -1.277 local terms energy: -123.688988 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -572.555228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.555228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.782517 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.001 local terms energy: -161.886404 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -567.796958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.796958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954627 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.019 local terms energy: -163.134414 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -52.066 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: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -563.031098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.031098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.531679 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.001 local terms energy: -165.895201 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -52.013 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: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -551.583668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.583668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.102892 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.006 local terms energy: -157.519086 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -52.372 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: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -547.883904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.883904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.507823 (E_RNA) where: Base-Base interactions energy: -394.802 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.004 local terms energy: -153.702313 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -48.388 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: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -539.659808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.151932 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.009 local terms energy: -151.279357 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -537.657784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.657784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.002429 (E_RNA) where: Base-Base interactions energy: -395.240 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.002 local terms energy: -142.760247 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -50.526 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: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -525.121885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.121885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762321 (E_RNA) where: Base-Base interactions energy: -381.493 where: short stacking energy: -137.778 Base-Backbone interact. energy: -0.060 local terms energy: -144.733690 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -471.009292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.009292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.496757 (E_RNA) where: Base-Base interactions energy: -342.218 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.905 local terms energy: -129.373628 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -484.025055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.025055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.358020 (E_RNA) where: Base-Base interactions energy: -354.992 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.096 local terms energy: -131.270356 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -569.686720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.676653 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.004 local terms energy: -162.419514 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -560.140337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.140337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.760256 (E_RNA) where: Base-Base interactions energy: -397.962 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.001 local terms energy: -162.796846 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -558.238589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018479 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.001 local terms energy: -157.362821 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -51.719 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: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -552.780206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.780206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044002 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.241 local terms energy: -154.963271 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.193 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: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -545.823819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.823819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.428791 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.615 local terms energy: -156.899920 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.876 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -535.350475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.350475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424436 (E_RNA) where: Base-Base interactions energy: -387.442 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.004 local terms energy: -147.978843 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.297 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -527.492733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.492733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.034434 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.004 local terms energy: -139.200389 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -526.116805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.116805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.634027 (E_RNA) where: Base-Base interactions energy: -387.014 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.003 local terms energy: -139.617349 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -50.600 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -457.418489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.418489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.372599 (E_RNA) where: Base-Base interactions energy: -339.963 where: short stacking energy: -122.159 Base-Backbone interact. energy: -0.793 local terms energy: -122.616968 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -509.222530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.222530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.775705 (E_RNA) where: Base-Base interactions energy: -362.970 where: short stacking energy: -136.802 Base-Backbone interact. energy: 1.437 local terms energy: -148.242461 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.143 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: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -568.832841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917099 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.005 local terms energy: -167.948337 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.032 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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -570.793416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.793416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000162 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.001 local terms energy: -159.888238 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -48.303 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: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -561.277398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.277398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.585603 (E_RNA) where: Base-Base interactions energy: -399.355 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.079 local terms energy: -162.151311 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.954 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: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -558.932742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.932742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.135851 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.000 local terms energy: -154.919358 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.874 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -547.072468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.072468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.071369 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.003 local terms energy: -155.321355 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.971 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: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -544.198151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.198151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.446902 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.003 local terms energy: -148.813173 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -526.098551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.098551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.410030 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.012 local terms energy: -142.188299 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -521.573550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.573550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.393065 (E_RNA) where: Base-Base interactions energy: -370.021 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.014 local terms energy: -152.358064 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -47.006 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -509.911297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.911297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.518374 (E_RNA) where: Base-Base interactions energy: -365.707 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.003 local terms energy: -145.808867 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -46.849 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: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -464.169732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.169732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.591154 (E_RNA) where: Base-Base interactions energy: -333.461 where: short stacking energy: -113.757 Base-Backbone interact. energy: -0.151 local terms energy: -131.978814 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -576.009264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.009264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.500636 (E_RNA) where: Base-Base interactions energy: -404.708 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.000 local terms energy: -171.792291 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -52.589 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -571.166216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.160525 (E_RNA) where: Base-Base interactions energy: -406.392 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.280 local terms energy: -165.488762 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.921 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: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -549.704013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.704013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084028 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.001 local terms energy: -148.231217 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.630 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: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -556.022840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.316271 (E_RNA) where: Base-Base interactions energy: -395.789 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.001 local terms energy: -160.526364 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.038 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -561.188890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.188890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.705790 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.045 local terms energy: -157.471095 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -47.088 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: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -540.457435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.457435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.854486 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -145.046 Base-Backbone interact. energy: -0.217 local terms energy: -157.539014 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -521.109090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.109090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.935664 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.243 local terms energy: -138.302659 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -48.249 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: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -515.042403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.042403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.705557 (E_RNA) where: Base-Base interactions energy: -385.418 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.009 local terms energy: -131.560039 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -523.923431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.923431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.347952 (E_RNA) where: Base-Base interactions energy: -375.418 where: short stacking energy: -138.989 Base-Backbone interact. energy: -0.002 local terms energy: -149.023236 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -463.830161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.830161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.946537 (E_RNA) where: Base-Base interactions energy: -346.525 where: short stacking energy: -119.859 Base-Backbone interact. energy: 0.704 local terms energy: -120.125419 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -570.398587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.398587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.766209 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.001 local terms energy: -154.794136 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.071 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -559.460147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009942 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.001 local terms energy: -157.379490 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.947 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -560.983755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.983755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.335267 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.319 local terms energy: -160.651087 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -50.617 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: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -545.454270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.454270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.617703 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.001 local terms energy: -151.793881 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.735 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: 302 Temperature: 1.100000 Total energy: -542.830358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.830358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186796 (E_RNA) where: Base-Base interactions energy: -386.117 where: short stacking energy: -140.337 Base-Backbone interact. energy: 0.658 local terms energy: -157.728038 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -535.196734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.196734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656612 (E_RNA) where: Base-Base interactions energy: -389.813 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.021 local terms energy: -145.822460 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -529.292990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.292990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.120857 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.002 local terms energy: -144.714243 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -45.857 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: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -525.665964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.665964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.094214 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.097 local terms energy: -143.041531 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -518.514383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.514383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.247908 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.001 local terms energy: -134.250847 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -454.665723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.665723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.395576 (E_RNA) where: Base-Base interactions energy: -336.198 where: short stacking energy: -118.713 Base-Backbone interact. energy: -1.155 local terms energy: -118.042559 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -37.062 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: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -574.299713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662615 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.043 local terms energy: -169.559005 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -47.453 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -561.230888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.466689 (E_RNA) where: Base-Base interactions energy: -397.747 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.010 local terms energy: -163.796982 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.236 (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: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -557.238118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.238118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.490891 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.006 local terms energy: -155.579676 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -554.632777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.632777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.145516 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.004 local terms energy: -160.671092 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -50.213 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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -528.788548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.788548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112883 (E_RNA) where: Base-Base interactions energy: -385.923 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.008 local terms energy: -143.181977 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -43.932 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: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -538.502930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.502930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.642614 (E_RNA) where: Base-Base interactions energy: -390.763 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.003 local terms energy: -147.876620 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -48.487 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: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -541.856787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.149499 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.003 local terms energy: -154.042841 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.035 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -511.659261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.659261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.293468 (E_RNA) where: Base-Base interactions energy: -371.665 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.408 local terms energy: -140.220198 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -521.038458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.038458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.535418 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -132.361 Base-Backbone interact. energy: -0.002 local terms energy: -142.847902 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -46.824 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -446.820707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.820707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.322138 (E_RNA) where: Base-Base interactions energy: -327.088 where: short stacking energy: -115.157 Base-Backbone interact. energy: -0.745 local terms energy: -121.488804 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 2.501 (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: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -566.632258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.632258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.992855 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.001 local terms energy: -157.394854 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.086 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: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -560.133340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.133340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533055 (E_RNA) where: Base-Base interactions energy: -401.741 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.497 local terms energy: -158.294566 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -52.385 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -545.676540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.676540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139446 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.002 local terms energy: -152.190024 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -547.320973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.320973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579641 (E_RNA) where: Base-Base interactions energy: -393.530 where: short stacking energy: -142.175 Base-Backbone interact. energy: -0.010 local terms energy: -154.039153 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -47.601 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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -549.402406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.491655 (E_RNA) where: Base-Base interactions energy: -396.548 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.002 local terms energy: -152.941730 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.747 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: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -529.995271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.995271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.615163 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.005 local terms energy: -142.709182 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -48.526 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -530.343058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.343058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.170358 (E_RNA) where: Base-Base interactions energy: -391.159 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.010 local terms energy: -140.001432 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -47.161 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -525.262971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.262971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.755705 (E_RNA) where: Base-Base interactions energy: -390.476 where: short stacking energy: -143.628 Base-Backbone interact. energy: 0.116 local terms energy: -138.989412 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -507.024191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.024191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.346215 (E_RNA) where: Base-Base interactions energy: -370.706 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.042 local terms energy: -136.598378 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -43.226 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -426.501451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.501451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.901101 (E_RNA) where: Base-Base interactions energy: -311.618 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.871 local terms energy: -118.411967 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -559.848299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.848299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.303817 (E_RNA) where: Base-Base interactions energy: -406.927 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.003 local terms energy: -153.373555 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -51.888 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: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -557.123793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.123793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.324810 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.043 local terms energy: -152.180406 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.318 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -557.751088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.751088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311389 (E_RNA) where: Base-Base interactions energy: -397.656 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.239 local terms energy: -160.415909 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.705 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -555.001729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.001729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598912 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.649 local terms energy: -153.963660 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -50.251 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: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -538.032773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.032773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.809226 (E_RNA) where: Base-Base interactions energy: -384.253 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.001 local terms energy: -154.555935 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -540.298804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.298804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.805282 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.008 local terms energy: -149.908952 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.279 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -525.883987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.883987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.532655 (E_RNA) where: Base-Base interactions energy: -376.907 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.160 local terms energy: -149.465601 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -48.758 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -510.539370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.539370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.024589 (E_RNA) where: Base-Base interactions energy: -370.824 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.006 local terms energy: -140.194852 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -50.350 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -498.818608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.818608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.971274 (E_RNA) where: Base-Base interactions energy: -368.608 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.013 local terms energy: -130.350571 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -46.255 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -444.291163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.291163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.387285 (E_RNA) where: Base-Base interactions energy: -331.130 where: short stacking energy: -119.043 Base-Backbone interact. energy: -0.233 local terms energy: -118.133290 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -568.148094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.148094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.279949 (E_RNA) where: Base-Base interactions energy: -408.698 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.000 local terms energy: -159.581854 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -48.501 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -558.344068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.344068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516345 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.001 local terms energy: -157.445938 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.690 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: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -562.885468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699680 (E_RNA) where: Base-Base interactions energy: -400.866 where: short stacking energy: -151.389 Base-Backbone interact. energy: 0.232 local terms energy: -163.066114 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -555.093650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.390073 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.008 local terms energy: -157.395899 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -51.427 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: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -553.201275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.201275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716061 (E_RNA) where: Base-Base interactions energy: -402.765 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.001 local terms energy: -150.950300 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.646 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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -538.067058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.067058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.294025 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.008 local terms energy: -151.349194 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -526.297872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.297872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.324977 (E_RNA) where: Base-Base interactions energy: -387.279 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.003 local terms energy: -140.042819 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -524.920678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.920678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.330415 (E_RNA) where: Base-Base interactions energy: -375.715 where: short stacking energy: -140.161 Base-Backbone interact. energy: -0.589 local terms energy: -149.026093 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.423 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: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -520.631065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.520040 (E_RNA) where: Base-Base interactions energy: -374.317 where: short stacking energy: -142.885 Base-Backbone interact. energy: -0.023 local terms energy: -147.180563 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -479.857335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.857335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.021726 (E_RNA) where: Base-Base interactions energy: -355.173 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.490 local terms energy: -125.358166 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -561.358133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.485020 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.000 local terms energy: -155.947301 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -570.343517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.560973 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.001 local terms energy: -162.541751 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -51.909 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: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -557.305169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.305169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783750 (E_RNA) where: Base-Base interactions energy: -400.649 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.002 local terms energy: -157.131973 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.535 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -548.973905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.973905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.216286 (E_RNA) where: Base-Base interactions energy: -390.878 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.281 local terms energy: -158.056558 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.312 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -546.052157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.052157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533236 (E_RNA) where: Base-Base interactions energy: -399.764 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.000 local terms energy: -146.768892 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -549.591031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.104217 (E_RNA) where: Base-Base interactions energy: -384.303 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.591 local terms energy: -165.209966 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -50.705 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -511.636367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.636367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.558313 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.006 local terms energy: -132.989610 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -524.697224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.697224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.894658 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -145.262 Base-Backbone interact. energy: -0.001 local terms energy: -145.093178 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -51.318 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -507.726433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.726433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.002672 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -143.101 Base-Backbone interact. energy: -0.290 local terms energy: -127.853375 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -46.606 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: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -446.700447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.700447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.322286 (E_RNA) where: Base-Base interactions energy: -337.732 where: short stacking energy: -126.674 Base-Backbone interact. energy: -0.565 local terms energy: -115.025612 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -568.044298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439018 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.000 local terms energy: -164.753748 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -49.027 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: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -560.695900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.695900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.861179 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.003 local terms energy: -159.300219 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.165 (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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -557.263839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.263839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507183 (E_RNA) where: Base-Base interactions energy: -407.053 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.000 local terms energy: -150.453813 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -47.954 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: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -551.863555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.863555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.552786 (E_RNA) where: Base-Base interactions energy: -396.784 where: short stacking energy: -151.970 Base-Backbone interact. energy: -0.054 local terms energy: -155.714664 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -546.074583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.074583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890413 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.150 local terms energy: -158.916383 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -533.628254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.628254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.334050 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.001 local terms energy: -139.555254 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.038 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -522.047011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.902983 (E_RNA) where: Base-Base interactions energy: -377.576 where: short stacking energy: -143.151 Base-Backbone interact. energy: 0.036 local terms energy: -145.363056 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -511.715456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.715456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.834403 (E_RNA) where: Base-Base interactions energy: -365.854 where: short stacking energy: -140.041 Base-Backbone interact. energy: -0.123 local terms energy: -149.074114 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -515.263918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.263918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.776001 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.001 local terms energy: -139.271092 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -47.489 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -466.401611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.401611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.969008 (E_RNA) where: Base-Base interactions energy: -342.151 where: short stacking energy: -116.622 Base-Backbone interact. energy: -1.052 local terms energy: -126.765196 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -567.183802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.183802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.555500 (E_RNA) where: Base-Base interactions energy: -408.109 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.001 local terms energy: -159.445681 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -564.042907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.042907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.340780 (E_RNA) where: Base-Base interactions energy: -405.955 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.007 local terms energy: -158.378676 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -47.829 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -554.144620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.144620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.400783 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.004 local terms energy: -151.845547 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -556.993882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080976 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.240 local terms energy: -161.039741 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.075 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -553.417538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.076428 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.002 local terms energy: -167.203969 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -524.616875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.616875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.445658 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.829 local terms energy: -139.356981 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -47.498 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -527.297588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.297588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.697936 (E_RNA) where: Base-Base interactions energy: -387.004 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.124 local terms energy: -140.570358 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -47.122 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: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -516.790143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.790143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.183002 (E_RNA) where: Base-Base interactions energy: -367.854 where: short stacking energy: -138.421 Base-Backbone interact. energy: -0.609 local terms energy: -148.719414 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -504.811628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.811628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.169632 (E_RNA) where: Base-Base interactions energy: -361.572 where: short stacking energy: -128.455 Base-Backbone interact. energy: -0.049 local terms energy: -143.548722 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -46.920 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: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -464.418630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.418630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.087616 (E_RNA) where: Base-Base interactions energy: -344.287 where: short stacking energy: -119.807 Base-Backbone interact. energy: -0.518 local terms energy: -122.282484 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -568.579849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.579849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.050518 (E_RNA) where: Base-Base interactions energy: -406.566 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.004 local terms energy: -162.479759 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -51.082 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: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -556.725633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.725633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038485 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.002 local terms energy: -161.017340 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -555.001606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.001606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.625154 (E_RNA) where: Base-Base interactions energy: -394.960 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.010 local terms energy: -161.157409 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -547.763280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.769635 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.005 local terms energy: -153.500989 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -539.929784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.929784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.186986 (E_RNA) where: Base-Base interactions energy: -383.794 where: short stacking energy: -151.821 Base-Backbone interact. energy: -0.019 local terms energy: -156.374350 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.190 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -524.086714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.086714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.508873 (E_RNA) where: Base-Base interactions energy: -396.020 where: short stacking energy: -151.680 Base-Backbone interact. energy: -0.159 local terms energy: -128.329555 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -49.842 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: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -524.855943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.855943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767995 (E_RNA) where: Base-Base interactions energy: -381.102 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.135 local terms energy: -144.530284 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -51.446 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -509.317458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.317458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.714054 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.212 local terms energy: -133.213243 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -47.038 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: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -484.143000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.143000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.833646 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -140.666 Base-Backbone interact. energy: -0.018 local terms energy: -126.733380 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -44.225 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -461.408161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.408161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.031459 (E_RNA) where: Base-Base interactions energy: -335.743 where: short stacking energy: -124.251 Base-Backbone interact. energy: -0.261 local terms energy: -130.053958 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 4.623 (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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -570.254701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.254701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.523038 (E_RNA) where: Base-Base interactions energy: -406.034 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.001 local terms energy: -164.487941 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -46.624 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -564.592947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.592947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.756732 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.204 local terms energy: -162.680620 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -51.317 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -564.482759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.482759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.688481 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.001 local terms energy: -156.842493 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.210 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -547.808169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.808169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.215073 (E_RNA) where: Base-Base interactions energy: -407.023 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.003 local terms energy: -141.189249 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.557 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -548.331386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.901389 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.030 local terms energy: -154.613354 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -48.276 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: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -539.943720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.943720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.312340 (E_RNA) where: Base-Base interactions energy: -386.217 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.005 local terms energy: -154.090816 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -531.896751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.896751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.554867 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.076 local terms energy: -151.826846 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -50.412 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -520.904712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.904712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.403050 (E_RNA) where: Base-Base interactions energy: -390.845 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.001 local terms energy: -130.724258 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -513.283892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.283892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.889769 (E_RNA) where: Base-Base interactions energy: -361.992 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.297 local terms energy: -151.600644 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -50.452 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -454.942761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.942761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.106286 (E_RNA) where: Base-Base interactions energy: -331.080 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.914 local terms energy: -124.111515 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -575.399813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.785671 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.041 local terms energy: -167.756102 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.066 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: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -573.586418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.193419 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.005 local terms energy: -166.109206 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -552.844812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.086616 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.005 local terms energy: -155.595632 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -558.209279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.209279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.391860 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.001 local terms energy: -158.021236 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.596 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: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -551.891102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.891102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.341759 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.212 local terms energy: -146.419720 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -534.159842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.315619 (E_RNA) where: Base-Base interactions energy: -383.388 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.001 local terms energy: -150.927337 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -47.807 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -521.137044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.137044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.296369 (E_RNA) where: Base-Base interactions energy: -367.533 where: short stacking energy: -139.929 Base-Backbone interact. energy: -0.024 local terms energy: -154.739156 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -48.311 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: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -519.400007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.400007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.764148 (E_RNA) where: Base-Base interactions energy: -378.976 where: short stacking energy: -143.441 Base-Backbone interact. energy: -0.002 local terms energy: -140.786309 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -48.463 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: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -524.334173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.334173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.839115 (E_RNA) where: Base-Base interactions energy: -380.969 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.060 local terms energy: -144.237836 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -478.281855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.281855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.936666 (E_RNA) where: Base-Base interactions energy: -354.568 where: short stacking energy: -128.499 Base-Backbone interact. energy: -0.420 local terms energy: -124.948879 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -572.777110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.777110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649881 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.122 local terms energy: -168.557633 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.806 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: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -564.103053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.696682 (E_RNA) where: Base-Base interactions energy: -403.047 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.014 local terms energy: -161.635644 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -552.562925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.562925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141180 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.005 local terms energy: -164.235112 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.917 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: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -555.268590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.268590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.829586 (E_RNA) where: Base-Base interactions energy: -397.096 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.001 local terms energy: -158.733231 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.458 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -540.768820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.768820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.206968 (E_RNA) where: Base-Base interactions energy: -396.917 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.001 local terms energy: -144.288663 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -47.848 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -530.882640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.882640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.377316 (E_RNA) where: Base-Base interactions energy: -384.275 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.542 local terms energy: -146.559877 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -47.896 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: 313 Temperature: 1.200000 Total energy: -522.863330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.863330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.637324 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.005 local terms energy: -150.612903 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.276 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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -531.794857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.026764 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -141.247 Base-Backbone interact. energy: -0.281 local terms energy: -153.143704 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.265 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -521.091004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.091004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.685918 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.003 local terms energy: -146.498790 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -49.305 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -462.101568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.101568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.862213 (E_RNA) where: Base-Base interactions energy: -350.914 where: short stacking energy: -122.148 Base-Backbone interact. energy: -0.492 local terms energy: -116.456925 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -568.989756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.989756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275297 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.001 local terms energy: -162.228895 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -51.269 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -561.348908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.348908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610315 (E_RNA) where: Base-Base interactions energy: -404.033 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.004 local terms energy: -157.573330 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.691 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -559.224373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.224373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.816551 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.216 local terms energy: -154.438530 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.197 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: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -549.963447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641504 (E_RNA) where: Base-Base interactions energy: -396.979 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.004 local terms energy: -153.658801 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -554.887126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.887126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.128892 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.014 local terms energy: -160.180030 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -528.977658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.977658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.573569 (E_RNA) where: Base-Base interactions energy: -383.109 where: short stacking energy: -138.800 Base-Backbone interact. energy: 0.154 local terms energy: -146.618905 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.217 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -527.568962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.568962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.090328 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.003 local terms energy: -141.441594 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -48.423 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -517.725120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.725120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.241765 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.002 local terms energy: -142.534836 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -47.695 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -469.384573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.384573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.975149 (E_RNA) where: Base-Base interactions energy: -357.168 where: short stacking energy: -125.745 Base-Backbone interact. energy: -0.559 local terms energy: -114.248423 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -37.941 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -498.627362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.627362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.939075 (E_RNA) where: Base-Base interactions energy: -365.007 where: short stacking energy: -129.198 Base-Backbone interact. energy: -0.012 local terms energy: -133.953440 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -566.586980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.586980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747567 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.000 local terms energy: -159.743786 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.470 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -563.461911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.461911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619154 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.015 local terms energy: -161.912404 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -50.198 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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -550.830218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.830218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167394 (E_RNA) where: Base-Base interactions energy: -400.000 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.005 local terms energy: -151.162536 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -48.804 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: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -555.739398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.739398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148926 (E_RNA) where: Base-Base interactions energy: -393.888 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.391 local terms energy: -161.869789 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -537.923722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.923722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.443267 (E_RNA) where: Base-Base interactions energy: -374.906 where: short stacking energy: -137.576 Base-Backbone interact. energy: -0.281 local terms energy: -163.256450 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -49.024 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -540.034518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.034518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.137413 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.213 local terms energy: -152.750078 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.559 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: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -516.329173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.329173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702687 (E_RNA) where: Base-Base interactions energy: -364.678 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.853 local terms energy: -151.171813 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.464 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: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -518.409089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.409089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.225211 (E_RNA) where: Base-Base interactions energy: -374.511 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.044 local terms energy: -144.670342 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -480.904035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.904035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.894126 (E_RNA) where: Base-Base interactions energy: -350.688 where: short stacking energy: -121.302 Base-Backbone interact. energy: 0.003 local terms energy: -131.208841 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -506.779635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.779635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.642526 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -136.858 Base-Backbone interact. energy: -0.001 local terms energy: -138.971213 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -571.422024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.422024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.947349 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.280 local terms energy: -166.220179 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -52.766 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -564.486157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.486157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.817553 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.002 local terms energy: -160.289746 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -51.799 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: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -564.271500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.271500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512320 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.000 local terms energy: -164.871573 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -554.631297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.631297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.302213 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.002 local terms energy: -151.388451 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -538.983563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.983563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.744223 (E_RNA) where: Base-Base interactions energy: -385.610 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.170 local terms energy: -153.964473 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -539.892367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.892367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.000218 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.005 local terms energy: -145.829304 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -534.461660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.461660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.729593 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.577 local terms energy: -145.124032 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -523.088710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.088710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.931749 (E_RNA) where: Base-Base interactions energy: -369.492 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.007 local terms energy: -154.432063 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.822 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -498.741471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.741471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.883283 (E_RNA) where: Base-Base interactions energy: -370.513 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.002 local terms energy: -129.424741 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -468.564646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.564646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.025420 (E_RNA) where: Base-Base interactions energy: -346.345 where: short stacking energy: -127.901 Base-Backbone interact. energy: -0.404 local terms energy: -125.276943 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -40.013 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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -578.378489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671344 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.001 local terms energy: -170.263689 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.864 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: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -564.149694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.149694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806954 (E_RNA) where: Base-Base interactions energy: -407.279 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.001 local terms energy: -157.527645 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -51.842 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: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -558.016860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.417233 (E_RNA) where: Base-Base interactions energy: -401.884 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.002 local terms energy: -156.531188 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -50.553 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: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -553.072137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576408 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.042 local terms energy: -148.792088 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -539.979477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.979477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.633318 (E_RNA) where: Base-Base interactions energy: -397.416 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.001 local terms energy: -143.217045 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -51.289 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: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -539.433827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.433827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.166745 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.001 local terms energy: -153.199217 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -520.315050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.315050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.475363 (E_RNA) where: Base-Base interactions energy: -376.499 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.744 local terms energy: -143.232910 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -47.332 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -517.312942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.312942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.067636 (E_RNA) where: Base-Base interactions energy: -387.379 where: short stacking energy: -144.273 Base-Backbone interact. energy: -0.215 local terms energy: -131.441414 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -503.085459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.085459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.822305 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -145.343 Base-Backbone interact. energy: 0.138 local terms energy: -118.587291 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -45.265 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: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -449.021497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.021497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.803580 (E_RNA) where: Base-Base interactions energy: -330.402 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.422 local terms energy: -119.979164 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -568.319002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.894040 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.588 local terms energy: -167.865181 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -50.034 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: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -561.324416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.516269 (E_RNA) where: Base-Base interactions energy: -407.923 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.004 local terms energy: -153.588652 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.440 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: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -554.473629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.473629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.900379 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.020 local terms energy: -153.880061 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -555.339667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.339667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741154 (E_RNA) where: Base-Base interactions energy: -396.287 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.004 local terms energy: -159.449607 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -539.920657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.920657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.148782 (E_RNA) where: Base-Base interactions energy: -383.365 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.004 local terms energy: -156.779959 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -48.535 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: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -532.123794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.123794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.842470 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.158 local terms energy: -154.093623 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.140 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: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -519.558463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.558463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.139751 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.051 local terms energy: -136.086328 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -49.151 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: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -518.813599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.813599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.483631 (E_RNA) where: Base-Base interactions energy: -381.340 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.076 local terms energy: -138.685578 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -510.014505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.014505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.663306 (E_RNA) where: Base-Base interactions energy: -368.834 where: short stacking energy: -136.088 Base-Backbone interact. energy: 0.042 local terms energy: -141.872027 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -461.779207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.779207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.579886 (E_RNA) where: Base-Base interactions energy: -335.591 where: short stacking energy: -115.110 Base-Backbone interact. energy: 2.535 local terms energy: -129.524159 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -576.170826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729430 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.000 local terms energy: -170.716939 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.900 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: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -558.467542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.467542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860382 (E_RNA) where: Base-Base interactions energy: -395.201 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.618 local terms energy: -163.042119 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.773 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -561.388254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.388254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.754018 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.002 local terms energy: -159.959409 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.296 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: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -552.805264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.805264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.142039 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.003 local terms energy: -156.027451 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -545.018691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.018691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.646298 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.001 local terms energy: -153.452840 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -48.292 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: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -524.000734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.000734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.837696 (E_RNA) where: Base-Base interactions energy: -378.682 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.001 local terms energy: -146.154437 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.754 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -519.527650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.527650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.112821 (E_RNA) where: Base-Base interactions energy: -387.442 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.289 local terms energy: -132.381377 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -515.333607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.333607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.531219 (E_RNA) where: Base-Base interactions energy: -386.470 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.044 local terms energy: -131.413458 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -501.265691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.265691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.090755 (E_RNA) where: Base-Base interactions energy: -375.849 where: short stacking energy: -140.374 Base-Backbone interact. energy: -0.051 local terms energy: -126.191106 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -464.624454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.624454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.221673 (E_RNA) where: Base-Base interactions energy: -339.305 where: short stacking energy: -129.251 Base-Backbone interact. energy: 0.144 local terms energy: -128.059765 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -572.612883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.612883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.059069 (E_RNA) where: Base-Base interactions energy: -408.556 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.002 local terms energy: -164.500894 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.583 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -558.216234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.216234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527297 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.100 local terms energy: -153.330146 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.626 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -558.109992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.109992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.479605 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.001 local terms energy: -159.841111 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.586 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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -551.688350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.688350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.053445 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.242 local terms energy: -151.632202 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -47.799 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: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -552.095877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530750 (E_RNA) where: Base-Base interactions energy: -399.354 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.001 local terms energy: -153.531412 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -545.391850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.391850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.457799 (E_RNA) where: Base-Base interactions energy: -400.380 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.001 local terms energy: -146.035500 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -534.205866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.205866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.529231 (E_RNA) where: Base-Base interactions energy: -382.609 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.010 local terms energy: -153.090361 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -514.098489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.098489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.391197 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -136.541 Base-Backbone interact. energy: -0.004 local terms energy: -134.317724 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -45.963 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -442.911516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.911516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.870772 (E_RNA) where: Base-Base interactions energy: -329.654 where: short stacking energy: -118.986 Base-Backbone interact. energy: -0.105 local terms energy: -119.111691 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -498.625036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.625036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.079076 (E_RNA) where: Base-Base interactions energy: -372.084 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.024 local terms energy: -126.970596 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -44.439 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -571.646509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.646509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.810450 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.157 local terms energy: -161.733021 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -52.689 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -565.005125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.201383 (E_RNA) where: Base-Base interactions energy: -407.540 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.004 local terms energy: -157.657962 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -48.436 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -554.553604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.553604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.078977 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.005 local terms energy: -159.097301 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.185 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: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -545.051555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.051555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.205596 (E_RNA) where: Base-Base interactions energy: -388.307 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.006 local terms energy: -156.892981 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -48.793 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: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -550.792140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.792140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.906303 (E_RNA) where: Base-Base interactions energy: -396.340 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.002 local terms energy: -154.564502 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -48.780 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: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -522.062200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.062200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.444077 (E_RNA) where: Base-Base interactions energy: -368.049 where: short stacking energy: -138.874 Base-Backbone interact. energy: -0.803 local terms energy: -156.005120 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -538.820192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.820192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.427073 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.001 local terms energy: -142.918428 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -513.932460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.932460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.012690 (E_RNA) where: Base-Base interactions energy: -363.886 where: short stacking energy: -136.288 Base-Backbone interact. energy: -0.005 local terms energy: -151.121970 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -46.971 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -473.587755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.587755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.065449 (E_RNA) where: Base-Base interactions energy: -349.128 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.987 local terms energy: -129.950196 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -491.861709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.861709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.463414 (E_RNA) where: Base-Base interactions energy: -368.639 where: short stacking energy: -126.872 Base-Backbone interact. energy: 0.197 local terms energy: -124.020565 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -44.811 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: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -573.339041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.339041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485350 (E_RNA) where: Base-Base interactions energy: -404.496 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.002 local terms energy: -168.987323 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.535 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -576.009051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.009051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.123368 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.819067 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.733 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: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -560.977771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.977771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.315205 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.004 local terms energy: -163.760552 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -48.861 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -550.840979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.140012 (E_RNA) where: Base-Base interactions energy: -392.679 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.000 local terms energy: -158.461194 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -566.384062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.384062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.633302 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.001 local terms energy: -167.228568 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -49.511 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -514.831725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.831725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.486158 (E_RNA) where: Base-Base interactions energy: -380.905 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.003 local terms energy: -135.745608 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -521.892741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.892741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.211997 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.008 local terms energy: -141.922923 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -44.580 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -517.423672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.423672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.889770 (E_RNA) where: Base-Base interactions energy: -382.425 where: short stacking energy: -148.995 Base-Backbone interact. energy: -0.174 local terms energy: -135.290800 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -49.397 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: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -494.289269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.289269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.741415 (E_RNA) where: Base-Base interactions energy: -360.677 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.016 local terms energy: -134.048391 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -42.454 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -460.295376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.295376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.836430 (E_RNA) where: Base-Base interactions energy: -327.030 where: short stacking energy: -119.850 Base-Backbone interact. energy: -1.730 local terms energy: -137.076841 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -575.363720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.363720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166753 (E_RNA) where: Base-Base interactions energy: -402.802 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.002 local terms energy: -173.362104 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -50.780 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -563.113046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.113046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175468 (E_RNA) where: Base-Base interactions energy: -402.586 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.007 local terms energy: -160.582031 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.557 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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -554.470183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.470183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.875806 (E_RNA) where: Base-Base interactions energy: -398.331 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.002 local terms energy: -156.542938 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -47.870 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: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -549.790810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.790810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.216897 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.003 local terms energy: -152.627053 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.721 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -549.157285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702932 (E_RNA) where: Base-Base interactions energy: -393.221 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.001 local terms energy: -156.480725 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -545.468307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.468307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.884724 (E_RNA) where: Base-Base interactions energy: -396.722 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.014 local terms energy: -149.147922 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.139 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -516.202579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.202579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.773667 (E_RNA) where: Base-Base interactions energy: -373.549 where: short stacking energy: -137.202 Base-Backbone interact. energy: 2.039 local terms energy: -145.262856 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -46.897 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -524.328663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.328663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.503467 (E_RNA) where: Base-Base interactions energy: -394.580 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.001 local terms energy: -129.922833 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -47.885 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -498.024318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.024318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.486511 (E_RNA) where: Base-Base interactions energy: -365.894 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.004 local terms energy: -132.588176 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -44.134 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -424.802611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.802611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.821547 (E_RNA) where: Base-Base interactions energy: -304.746 where: short stacking energy: -104.993 Base-Backbone interact. energy: -0.030 local terms energy: -126.044971 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -574.125883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752350 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.122 local terms energy: -171.485870 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -575.282881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.282881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.630513 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.002 local terms energy: -168.211607 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.496 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: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -558.556664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.556664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.970016 (E_RNA) where: Base-Base interactions energy: -403.483 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.003 local terms energy: -155.483943 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -50.146 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: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -550.317379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.317379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.396364 (E_RNA) where: Base-Base interactions energy: -400.178 where: short stacking energy: -152.710 Base-Backbone interact. energy: 0.131 local terms energy: -150.349075 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.413 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -538.755987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.755987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.231081 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.002 local terms energy: -148.591269 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -534.147276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.147276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.138204 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -149.067 Base-Backbone interact. energy: -0.027 local terms energy: -149.398457 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -49.663 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -533.564186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.564186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.593244 (E_RNA) where: Base-Base interactions energy: -379.877 where: short stacking energy: -138.916 Base-Backbone interact. energy: -0.005 local terms energy: -153.711871 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -504.356935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.356935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.533621 (E_RNA) where: Base-Base interactions energy: -357.784 where: short stacking energy: -135.379 Base-Backbone interact. energy: -0.003 local terms energy: -148.030536 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -453.564542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.564542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.263337 (E_RNA) where: Base-Base interactions energy: -339.916 where: short stacking energy: -124.616 Base-Backbone interact. energy: -0.459 local terms energy: -113.887967 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -494.857942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.857942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.567436 (E_RNA) where: Base-Base interactions energy: -358.886 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.011 local terms energy: -136.670891 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -48.845 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: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -576.024217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410250 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.007 local terms energy: -165.707199 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -51.228 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: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -563.309742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.309742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.635148 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.001 local terms energy: -161.914838 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.392 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -562.823749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.823749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.253333 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.000 local terms energy: -159.446908 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.001 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: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -557.282779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.599027 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.024 local terms energy: -165.113485 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -547.661664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.661664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882877 (E_RNA) where: Base-Base interactions energy: -393.079 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.001 local terms energy: -154.802193 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -533.485081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.485081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.282454 (E_RNA) where: Base-Base interactions energy: -381.787 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.001 local terms energy: -152.494482 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.831 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -534.832999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.832999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.437186 (E_RNA) where: Base-Base interactions energy: -390.566 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.042 local terms energy: -144.829964 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -49.082 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: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -524.676827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.676827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.948258 (E_RNA) where: Base-Base interactions energy: -386.922 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.006 local terms energy: -138.195144 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -466.684763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.684763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.506301 (E_RNA) where: Base-Base interactions energy: -352.092 where: short stacking energy: -130.355 Base-Backbone interact. energy: 3.879 local terms energy: -123.293200 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 4.822 (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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -484.024080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.024080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.278732 (E_RNA) where: Base-Base interactions energy: -360.046 where: short stacking energy: -136.133 Base-Backbone interact. energy: -0.017 local terms energy: -124.215450 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -44.054 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -576.772018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929987 (E_RNA) where: Base-Base interactions energy: -405.954 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.001 local terms energy: -170.974777 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.216 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -572.334119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.581961 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.001 local terms energy: -167.672263 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.248 (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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -559.395656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.395656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781816 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -152.163 Base-Backbone interact. energy: 0.399 local terms energy: -160.817667 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.957 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -548.140909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.140909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347097 (E_RNA) where: Base-Base interactions energy: -390.641 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.005 local terms energy: -157.701415 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.639 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: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -513.923188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.923188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.159745 (E_RNA) where: Base-Base interactions energy: -369.250 where: short stacking energy: -129.291 Base-Backbone interact. energy: -0.080 local terms energy: -144.888821 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -541.863953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.863953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212679 (E_RNA) where: Base-Base interactions energy: -385.332 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.004 local terms energy: -156.876973 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -51.596 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: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -521.741246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.741246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.235445 (E_RNA) where: Base-Base interactions energy: -379.070 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.149 local terms energy: -143.663863 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -526.300867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.300867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.814798 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.001 local terms energy: -145.596345 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -512.260889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.260889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.854948 (E_RNA) where: Base-Base interactions energy: -382.023 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.002 local terms energy: -130.829402 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.221 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -450.207236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.207236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.772165 (E_RNA) where: Base-Base interactions energy: -343.274 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.615 local terms energy: -106.882262 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -8.433 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -574.818967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.818967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.244659 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.001 local terms energy: -172.651104 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -52.618 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: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -575.316456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.316456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.995576 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.123 local terms energy: -163.606412 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -52.008 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -558.795105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.795105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529230 (E_RNA) where: Base-Base interactions energy: -398.090 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.002 local terms energy: -161.437020 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.911 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -558.892459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.597481 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.000 local terms energy: -158.366621 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -537.453472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.453472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.673425 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.003 local terms energy: -152.274207 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -46.528 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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -531.830027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.830027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.346949 (E_RNA) where: Base-Base interactions energy: -382.748 where: short stacking energy: -143.978 Base-Backbone interact. energy: -0.240 local terms energy: -149.358894 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -523.035344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.035344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.390525 (E_RNA) where: Base-Base interactions energy: -376.009 where: short stacking energy: -138.152 Base-Backbone interact. energy: 2.027 local terms energy: -149.408427 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -47.399 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -522.256092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.256092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.255463 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.007 local terms energy: -142.792992 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -48.566 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -522.499500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.499500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.755161 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -143.482 Base-Backbone interact. energy: -0.123 local terms energy: -147.756593 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.536 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -448.833789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.833789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.389644 (E_RNA) where: Base-Base interactions energy: -323.157 where: short stacking energy: -107.347 Base-Backbone interact. energy: 1.262 local terms energy: -130.495094 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -36.768 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -575.466637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.466637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.768807 (E_RNA) where: Base-Base interactions energy: -413.797 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.001 local terms energy: -161.970894 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.680 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -555.845110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.845110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.175330 (E_RNA) where: Base-Base interactions energy: -399.037 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.064 local terms energy: -157.074303 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.621 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -559.978312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.604891 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.077 local terms energy: -166.316041 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -50.718 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -550.081084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.081084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.400809 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.004 local terms energy: -159.230066 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.422 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: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -543.816487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.816487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.564664 (E_RNA) where: Base-Base interactions energy: -389.114 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.002 local terms energy: -155.448827 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -49.690 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -531.330374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.330374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.587358 (E_RNA) where: Base-Base interactions energy: -392.034 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.148 local terms energy: -139.405381 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -50.059 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: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -529.951943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.951943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493400 (E_RNA) where: Base-Base interactions energy: -386.155 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.001 local terms energy: -144.337393 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.185 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: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -519.354764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.354764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.755279 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.018 local terms energy: -143.936757 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -47.535 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -465.330094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.330094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.007250 (E_RNA) where: Base-Base interactions energy: -343.794 where: short stacking energy: -116.793 Base-Backbone interact. energy: -1.271 local terms energy: -121.941664 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -505.359974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.359974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.290453 (E_RNA) where: Base-Base interactions energy: -368.010 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.240 local terms energy: -138.039717 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -47.094 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -568.632098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.632098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.950649 (E_RNA) where: Base-Base interactions energy: -411.414 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.002 local terms energy: -157.534976 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.374 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -555.008360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.304079 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.000 local terms energy: -161.925341 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -49.278 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -561.986215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.986215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187277 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -144.267 Base-Backbone interact. energy: -0.005 local terms energy: -159.647476 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.035 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -549.239209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.239209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.837341 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.001 local terms energy: -159.330159 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -544.318409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.318409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.658943 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -150.827 Base-Backbone interact. energy: 0.147 local terms energy: -144.509529 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.527 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: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -535.866077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.866077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.469871 (E_RNA) where: Base-Base interactions energy: -378.192 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.001 local terms energy: -159.123076 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -533.461440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.461440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.858930 (E_RNA) where: Base-Base interactions energy: -397.619 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.002 local terms energy: -136.237495 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -48.557 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -511.476588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.476588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.824740 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -140.775 Base-Backbone interact. energy: -0.486 local terms energy: -131.053122 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -447.408007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.408007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.140854 (E_RNA) where: Base-Base interactions energy: -330.655 where: short stacking energy: -121.419 Base-Backbone interact. energy: -2.382 local terms energy: -125.103942 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 10.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -476.193386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.193386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.764930 (E_RNA) where: Base-Base interactions energy: -349.503 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.008 local terms energy: -127.254047 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -566.917259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.917259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.483734 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.002 local terms energy: -168.432123 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.507 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -563.756647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.756647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.989402 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.001 local terms energy: -161.103582 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -561.823741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.823741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.166266 (E_RNA) where: Base-Base interactions energy: -409.857 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.002 local terms energy: -152.306955 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -553.772907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087002 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.001 local terms energy: -153.365369 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -48.626 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: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -544.343624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.343624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544439 (E_RNA) where: Base-Base interactions energy: -394.180 where: short stacking energy: -144.270 Base-Backbone interact. energy: -0.001 local terms energy: -150.363563 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -49.552 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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -537.222075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.222075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.613618 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -149.692 Base-Backbone interact. energy: 0.243 local terms energy: -149.682158 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -528.544345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.544345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.943267 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.004 local terms energy: -147.940141 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -47.383 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: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -506.673491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.673491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.799631 (E_RNA) where: Base-Base interactions energy: -373.294 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.042 local terms energy: -134.463495 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -485.277818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.277818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.083208 (E_RNA) where: Base-Base interactions energy: -364.102 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.040 local terms energy: -121.941042 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -439.479416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.479416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.441701 (E_RNA) where: Base-Base interactions energy: -318.431 where: short stacking energy: -113.934 Base-Backbone interact. energy: 1.779 local terms energy: -126.789964 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -34.008 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -569.311928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.311928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.793579 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.002 local terms energy: -156.603829 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.945 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: 331 Temperature: 0.950000 Total energy: -566.715343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.715343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961671 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.001 local terms energy: -159.240384 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.961 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -564.398146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.398146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.727548 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.000 local terms energy: -157.936989 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.534 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: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -551.227966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.510996 (E_RNA) where: Base-Base interactions energy: -387.329 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.001 local terms energy: -164.181194 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -47.580 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -545.820432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.820432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.173073 (E_RNA) where: Base-Base interactions energy: -398.603 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.001 local terms energy: -147.569412 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.011 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -532.269245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.269245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.739408 (E_RNA) where: Base-Base interactions energy: -389.888 where: short stacking energy: -146.473 Base-Backbone interact. energy: 0.071 local terms energy: -142.922225 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -48.441 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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -528.050317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.050317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.774853 (E_RNA) where: Base-Base interactions energy: -381.471 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.013 local terms energy: -147.290774 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -518.199013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.199013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.331240 (E_RNA) where: Base-Base interactions energy: -380.977 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.038 local terms energy: -137.316893 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -47.974 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -514.223258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.223258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.681533 (E_RNA) where: Base-Base interactions energy: -373.092 where: short stacking energy: -140.241 Base-Backbone interact. energy: -0.170 local terms energy: -141.419007 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.743 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -462.792882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.792882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.417901 (E_RNA) where: Base-Base interactions energy: -340.970 where: short stacking energy: -119.652 Base-Backbone interact. energy: 1.041 local terms energy: -125.489260 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -37.472 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -571.932423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.346200 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.042 local terms energy: -166.026726 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.181 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: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -563.942375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.942375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.004560 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.123 local terms energy: -167.629258 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.486 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -565.739906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986614 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.574 local terms energy: -165.828652 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -546.332846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.332846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.701755 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.005 local terms energy: -145.313429 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -554.856185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.856185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138442 (E_RNA) where: Base-Base interactions energy: -395.766 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.001 local terms energy: -159.371933 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.846 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: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -530.699119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.699119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.456141 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.002 local terms energy: -146.783850 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -514.972936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.972936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.354889 (E_RNA) where: Base-Base interactions energy: -382.083 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.012 local terms energy: -133.259850 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -524.412444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.412444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.694785 (E_RNA) where: Base-Base interactions energy: -373.244 where: short stacking energy: -136.033 Base-Backbone interact. energy: 0.889 local terms energy: -152.339557 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -46.337 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: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -497.695165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.695165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.216120 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.603 local terms energy: -129.474371 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -452.644623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.644623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.538539 (E_RNA) where: Base-Base interactions energy: -338.461 where: short stacking energy: -123.693 Base-Backbone interact. energy: 2.552 local terms energy: -120.629218 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 3.894 (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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -566.845707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.845707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176163 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.000 local terms energy: -161.731722 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.447 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -564.079522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212285 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.002 local terms energy: -163.036049 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.273 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -566.985949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.985949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.254229 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.001 local terms energy: -165.393536 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.910 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -547.892652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.392042 (E_RNA) where: Base-Base interactions energy: -397.668 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.156 local terms energy: -150.567966 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -47.309 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: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -548.777399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.777399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977230 (E_RNA) where: Base-Base interactions energy: -395.783 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.215 local terms energy: -153.628357 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -535.643401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.643401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849245 (E_RNA) where: Base-Base interactions energy: -394.843 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.280 local terms energy: -140.725810 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -50.698 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -512.605713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.605713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.113059 (E_RNA) where: Base-Base interactions energy: -371.226 where: short stacking energy: -132.848 Base-Backbone interact. energy: -0.026 local terms energy: -141.860888 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -514.061355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.061355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.463076 (E_RNA) where: Base-Base interactions energy: -372.018 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.006 local terms energy: -143.439105 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -45.863 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -496.071858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.071858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.066671 (E_RNA) where: Base-Base interactions energy: -362.351 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.335 local terms energy: -134.380590 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -421.582072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.582072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.344275 (E_RNA) where: Base-Base interactions energy: -316.783 where: short stacking energy: -106.426 Base-Backbone interact. energy: -1.151 local terms energy: -105.411087 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -575.104670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.104670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479231 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.001 local terms energy: -168.236295 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -51.790 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: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -561.513843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.513843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.831507 (E_RNA) where: Base-Base interactions energy: -400.017 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.166 local terms energy: -161.649090 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.295 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -552.421377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.421377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.527664 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.148 local terms energy: -150.364644 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.844 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: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -557.131519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.131519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.388993 (E_RNA) where: Base-Base interactions energy: -402.082 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.006 local terms energy: -155.300692 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -51.500 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: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -541.903542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.903542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.094510 (E_RNA) where: Base-Base interactions energy: -385.496 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.000 local terms energy: -156.597648 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -542.457553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.457553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.200576 (E_RNA) where: Base-Base interactions energy: -384.770 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.041 local terms energy: -158.389798 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -532.592196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.592196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.133482 (E_RNA) where: Base-Base interactions energy: -389.973 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.272 local terms energy: -143.224883 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.541 (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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -520.776980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.776980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.259994 (E_RNA) where: Base-Base interactions energy: -373.164 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.011 local terms energy: -148.085525 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -458.778147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.778147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.436720 (E_RNA) where: Base-Base interactions energy: -330.680 where: short stacking energy: -116.359 Base-Backbone interact. energy: -0.075 local terms energy: -130.680999 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -517.800148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.800148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.771145 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.000 local terms energy: -145.890423 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -565.740119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247188 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.157 local terms energy: -172.588609 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -562.773492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.773492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238993 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.001 local terms energy: -164.503752 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.068 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -562.495814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.495814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092637 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.042 local terms energy: -156.019741 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -50.576 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: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -554.906894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.210358 (E_RNA) where: Base-Base interactions energy: -402.202 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.004 local terms energy: -153.004389 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -52.196 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -543.882614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.882614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.043393 (E_RNA) where: Base-Base interactions energy: -386.727 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.003 local terms energy: -157.757646 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -538.424881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.424881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.632873 (E_RNA) where: Base-Base interactions energy: -385.241 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.002 local terms energy: -153.390344 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.582 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -539.444281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.444281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.081319 (E_RNA) where: Base-Base interactions energy: -385.861 where: short stacking energy: -149.266 Base-Backbone interact. energy: 0.787 local terms energy: -155.007953 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -49.839 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: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -484.005955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.005955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.426785 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -138.119 Base-Backbone interact. energy: 1.481 local terms energy: -120.242941 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -41.065 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: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -520.503499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.503499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.938759 (E_RNA) where: Base-Base interactions energy: -374.091 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.047 local terms energy: -146.801007 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -48.870 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -528.737932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.737932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.164172 (E_RNA) where: Base-Base interactions energy: -377.215 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.163 local terms energy: -151.786136 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.122 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: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -576.073826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387148 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.743 local terms energy: -164.466205 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.045 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -556.389994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.389994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.728660 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.413 local terms energy: -163.859876 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -47.642 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: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -558.768046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.768046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.520443 (E_RNA) where: Base-Base interactions energy: -396.496 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.000 local terms energy: -163.024291 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -548.148926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.148926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.747780 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.240 local terms energy: -152.168464 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.801 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -542.382059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.382059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.533565 (E_RNA) where: Base-Base interactions energy: -394.359 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.009 local terms energy: -148.921170 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.152 (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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -532.401562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.401562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.906659 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.003 local terms energy: -142.721049 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.505 (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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -524.620946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.620946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.977797 (E_RNA) where: Base-Base interactions energy: -369.613 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.000 local terms energy: -155.364685 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.706 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -481.320683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.320683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.220275 (E_RNA) where: Base-Base interactions energy: -345.231 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.289 local terms energy: -138.700212 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 2.900 (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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -524.710662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.710662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.876440 (E_RNA) where: Base-Base interactions energy: -375.566 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.014 local terms energy: -149.295926 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.627 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: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -499.575039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.575039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.585428 (E_RNA) where: Base-Base interactions energy: -368.674 where: short stacking energy: -132.303 Base-Backbone interact. energy: -0.158 local terms energy: -131.753690 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -566.230616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.230616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.370686 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.001 local terms energy: -166.018380 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.536 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: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -562.087903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.087903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689871 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.009 local terms energy: -160.918273 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.985 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -561.816648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.816648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236876 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.004 local terms energy: -160.847053 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -556.806326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946274 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.003 local terms energy: -151.828713 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -545.934578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.934578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.606358 (E_RNA) where: Base-Base interactions energy: -398.795 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.003 local terms energy: -147.807512 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.752 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -532.665933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.665933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.930516 (E_RNA) where: Base-Base interactions energy: -387.050 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.002 local terms energy: -145.878547 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -48.474 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: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -521.147156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.147156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.576534 (E_RNA) where: Base-Base interactions energy: -385.661 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.010 local terms energy: -135.905456 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -532.532515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.532515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.013892 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.001 local terms energy: -143.374365 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -460.474103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.474103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.139801 (E_RNA) where: Base-Base interactions energy: -326.153 where: short stacking energy: -107.809 Base-Backbone interact. energy: 0.954 local terms energy: -138.941048 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -515.046676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.046676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.752515 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.008 local terms energy: -137.761461 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -46.315 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -575.880999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.880999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294574 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.001 local terms energy: -168.964133 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.646 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: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -564.262708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.715158 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.002 local terms energy: -157.020502 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.561 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -556.125502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.125502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.460600 (E_RNA) where: Base-Base interactions energy: -401.587 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.001 local terms energy: -154.873039 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -48.194 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: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -556.920005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.920005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.602159 (E_RNA) where: Base-Base interactions energy: -398.675 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.926164 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -539.253389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.253389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.447170 (E_RNA) where: Base-Base interactions energy: -386.594 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.002 local terms energy: -152.851293 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -48.015 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -537.528770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.528770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.666907 (E_RNA) where: Base-Base interactions energy: -388.043 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.002 local terms energy: -149.621499 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -50.016 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -530.027751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.027751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.448716 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.078 local terms energy: -144.606780 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -49.982 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: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -517.750034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.750034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.199347 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.001 local terms energy: -146.653324 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -48.623 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -517.864323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.864323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.620485 (E_RNA) where: Base-Base interactions energy: -369.267 where: short stacking energy: -139.805 Base-Backbone interact. energy: -0.291 local terms energy: -149.062912 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -432.063484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.063484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.819423 (E_RNA) where: Base-Base interactions energy: -313.175 where: short stacking energy: -113.382 Base-Backbone interact. energy: -0.054 local terms energy: -124.590700 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -568.356711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.356711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.699907 (E_RNA) where: Base-Base interactions energy: -406.711 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.001 local terms energy: -161.988098 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -557.486152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.486152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.696972 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -149.327 Base-Backbone interact. energy: -0.011 local terms energy: -154.496973 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -557.493406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.493406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.772092 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.418 local terms energy: -156.015147 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -51.395 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -550.523021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.523021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.744846 (E_RNA) where: Base-Base interactions energy: -402.787 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.001 local terms energy: -148.879249 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -539.991257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.991257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.448402 (E_RNA) where: Base-Base interactions energy: -385.081 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.009 local terms energy: -155.931957 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -532.397237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.397237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.716487 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.008 local terms energy: -139.906004 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.910 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -534.442988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.442988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.583604 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.001 local terms energy: -146.175776 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.141 (S_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: 339 Temperature: 1.250000 Total energy: -510.457151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.457151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.054191 (E_RNA) where: Base-Base interactions energy: -370.422 where: short stacking energy: -142.705 Base-Backbone interact. energy: -0.008 local terms energy: -140.624096 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -46.604 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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -512.322313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.322313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.844770 (E_RNA) where: Base-Base interactions energy: -368.609 where: short stacking energy: -135.642 Base-Backbone interact. energy: -0.609 local terms energy: -143.729518 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -430.542124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.542124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.172753 (E_RNA) where: Base-Base interactions energy: -316.789 where: short stacking energy: -113.144 Base-Backbone interact. energy: -0.083 local terms energy: -116.300685 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -568.696386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908944 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.011 local terms energy: -166.694805 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.437 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: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -565.674959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.913060 (E_RNA) where: Base-Base interactions energy: -405.547 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.122 local terms energy: -160.243549 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.210 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -556.560037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.560037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862420 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.002 local terms energy: -154.958564 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -551.841326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.046455 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.009 local terms energy: -158.591974 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -52.774 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -542.833489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.833489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.366147 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.174 local terms energy: -150.303769 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -48.328 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: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -537.943973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.943973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.269372 (E_RNA) where: Base-Base interactions energy: -387.856 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.045 local terms energy: -150.368412 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.442 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: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -529.160522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.160522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426079 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.263 local terms energy: -144.256160 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -50.426 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -514.109629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.109629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.037949 (E_RNA) where: Base-Base interactions energy: -378.287 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.044 local terms energy: -136.706857 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -47.590 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -519.924399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.924399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.961119 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.008 local terms energy: -150.590908 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -412.806737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.806737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.005102 (E_RNA) where: Base-Base interactions energy: -302.087 where: short stacking energy: -107.749 Base-Backbone interact. energy: -0.047 local terms energy: -115.871298 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -558.089827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.520170 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.001 local terms energy: -154.625005 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.934 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: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -561.120563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.120563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.251349 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.011 local terms energy: -160.031482 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -52.317 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -559.827329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.700022 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.608 local terms energy: -159.550037 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.248 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: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -539.981435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.981435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.436750 (E_RNA) where: Base-Base interactions energy: -392.066 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.005 local terms energy: -148.364966 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -542.976336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.321901 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.008 local terms energy: -155.292883 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -50.430 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: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -532.600621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.600621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.178957 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -144.763 Base-Backbone interact. energy: -0.003 local terms energy: -147.216212 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -46.500 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -518.758107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.758107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.519011 (E_RNA) where: Base-Base interactions energy: -370.330 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.165 local terms energy: -149.024158 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -504.279360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.279360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605578 (E_RNA) where: Base-Base interactions energy: -373.444 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.009 local terms energy: -131.152146 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -50.383 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: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -509.717628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.717628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.226277 (E_RNA) where: Base-Base interactions energy: -378.828 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.575 local terms energy: -130.822448 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -10.099 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -45.914 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -402.402535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.402535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.353223 (E_RNA) where: Base-Base interactions energy: -309.459 where: short stacking energy: -112.632 Base-Backbone interact. energy: 2.130 local terms energy: -100.024068 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -568.611176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.118160 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.006 local terms energy: -166.643011 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -559.079122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.079122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.274325 (E_RNA) where: Base-Base interactions energy: -400.770 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.283 local terms energy: -159.021461 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -557.977042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.315488 (E_RNA) where: Base-Base interactions energy: -399.812 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.003 local terms energy: -158.500447 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.134 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: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -558.396655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.396655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.607277 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.281 local terms energy: -158.499976 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -50.473 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -537.848316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.848316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.601468 (E_RNA) where: Base-Base interactions energy: -382.291 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.123 local terms energy: -156.187969 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -528.590870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.590870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.036645 (E_RNA) where: Base-Base interactions energy: -384.088 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.050 local terms energy: -144.898397 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -49.708 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -549.425363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.425363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.843566 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.041 local terms energy: -149.488967 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -509.291208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.291208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.755315 (E_RNA) where: Base-Base interactions energy: -368.781 where: short stacking energy: -137.382 Base-Backbone interact. energy: -0.005 local terms energy: -140.969219 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -47.370 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -494.683406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.683406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.143485 (E_RNA) where: Base-Base interactions energy: -355.465 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.007 local terms energy: -139.671666 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -46.261 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: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -413.001128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.001128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.363441 (E_RNA) where: Base-Base interactions energy: -287.823 where: short stacking energy: -106.293 Base-Backbone interact. energy: -1.653 local terms energy: -128.887212 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -574.956932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117219 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.005 local terms energy: -167.236740 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -52.829 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -559.032852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.032852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.318292 (E_RNA) where: Base-Base interactions energy: -397.549 where: short stacking energy: -155.576 Base-Backbone interact. energy: 2.107 local terms energy: -163.904648 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -553.415988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.415988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.997421 (E_RNA) where: Base-Base interactions energy: -403.813 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.001 local terms energy: -151.482758 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -555.302780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.302780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.542370 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.000 local terms energy: -156.642878 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -49.531 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -547.096863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.096863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512656 (E_RNA) where: Base-Base interactions energy: -387.733 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.122 local terms energy: -159.657455 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.893 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -532.269545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.269545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.972706 (E_RNA) where: Base-Base interactions energy: -396.855 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.021 local terms energy: -136.096649 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -47.342 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: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -527.805835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.805835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.949810 (E_RNA) where: Base-Base interactions energy: -385.789 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.002 local terms energy: -142.158937 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.510 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: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -486.166787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.166787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.634010 (E_RNA) where: Base-Base interactions energy: -349.106 where: short stacking energy: -130.842 Base-Backbone interact. energy: -0.136 local terms energy: -137.391452 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -47.393 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: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -510.186879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.186879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.168698 (E_RNA) where: Base-Base interactions energy: -374.220 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.043 local terms energy: -136.906663 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -425.198285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.198285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.450180 (E_RNA) where: Base-Base interactions energy: -308.331 where: short stacking energy: -107.372 Base-Backbone interact. energy: 1.961 local terms energy: -122.080374 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -563.939879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313355 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.245 local terms energy: -161.758284 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -570.086686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290745 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -149.828 Base-Backbone interact. energy: 0.061 local terms energy: -169.215159 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -53.008 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -557.012660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.012660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.243627 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.289 local terms energy: -157.082101 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -545.149408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.149408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.897915 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -135.558 Base-Backbone interact. energy: 1.164 local terms energy: -166.907280 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -544.164651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.164651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.611439 (E_RNA) where: Base-Base interactions energy: -393.573 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.005 local terms energy: -151.033171 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -541.185387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.185387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.129440 (E_RNA) where: Base-Base interactions energy: -385.875 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.001 local terms energy: -156.253910 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -523.553126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.553126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764120 (E_RNA) where: Base-Base interactions energy: -378.385 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.315 local terms energy: -145.063827 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -51.101 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: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -485.014763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.014763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.769394 (E_RNA) where: Base-Base interactions energy: -352.554 where: short stacking energy: -123.240 Base-Backbone interact. energy: -0.017 local terms energy: -134.198696 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -443.613962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.613962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.417323 (E_RNA) where: Base-Base interactions energy: -317.469 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.010 local terms energy: -127.938549 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -496.914600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.914600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.871456 (E_RNA) where: Base-Base interactions energy: -374.981 where: short stacking energy: -132.666 Base-Backbone interact. energy: -0.057 local terms energy: -122.833544 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -46.651 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: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -569.785610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168677 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.019 local terms energy: -160.052728 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.298 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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -561.396909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.396909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.818942 (E_RNA) where: Base-Base interactions energy: -404.076 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.001 local terms energy: -157.741975 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.480 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -552.839572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.839572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980488 (E_RNA) where: Base-Base interactions energy: -392.784 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.160 local terms energy: -160.136110 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.141 (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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -544.994212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.258260 (E_RNA) where: Base-Base interactions energy: -395.066 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.029 local terms energy: -150.162844 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -51.325 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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -545.076412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.076412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.258650 (E_RNA) where: Base-Base interactions energy: -393.868 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.001 local terms energy: -152.390001 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -50.215 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -528.216828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.216828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.965389 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.013 local terms energy: -141.565428 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -47.076 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: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -542.616339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.616339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.959170 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -148.707 Base-Backbone interact. energy: -0.239 local terms energy: -159.663741 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -488.592845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.592845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.856574 (E_RNA) where: Base-Base interactions energy: -348.537 where: short stacking energy: -124.491 Base-Backbone interact. energy: -0.046 local terms energy: -140.273279 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -40.257 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: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -449.700706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.700706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.023492 (E_RNA) where: Base-Base interactions energy: -324.030 where: short stacking energy: -114.116 Base-Backbone interact. energy: 2.561 local terms energy: -132.554769 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -503.330773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.330773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.175705 (E_RNA) where: Base-Base interactions energy: -366.746 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.125 local terms energy: -137.304252 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -564.119639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.119639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745738 (E_RNA) where: Base-Base interactions energy: -404.391 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.001 local terms energy: -160.354240 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.894 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: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -554.425209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.425209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.664317 (E_RNA) where: Base-Base interactions energy: -397.830 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.004 local terms energy: -157.683871 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -559.779359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.779359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.221035 (E_RNA) where: Base-Base interactions energy: -401.168 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.041 local terms energy: -159.011971 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.739 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: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -553.597232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.856617 (E_RNA) where: Base-Base interactions energy: -384.622 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.066 local terms energy: -169.167983 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.409 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: 346 Temperature: 1.100000 Total energy: -530.150495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.150495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.348044 (E_RNA) where: Base-Base interactions energy: -379.695 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.005 local terms energy: -151.373015 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -537.369109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.369109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845391 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.047 local terms energy: -144.930399 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -49.807 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -540.775644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.775644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929462 (E_RNA) where: Base-Base interactions energy: -391.410 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.002 local terms energy: -149.517751 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -51.310 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -474.604422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.604422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.602872 (E_RNA) where: Base-Base interactions energy: -345.400 where: short stacking energy: -122.347 Base-Backbone interact. energy: -0.825 local terms energy: -129.377745 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -41.054 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -511.279751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.279751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.292650 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -142.311 Base-Backbone interact. energy: -0.041 local terms energy: -137.241661 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -444.894784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.894784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.865847 (E_RNA) where: Base-Base interactions energy: -321.669 where: short stacking energy: -117.645 Base-Backbone interact. energy: 0.007 local terms energy: -124.203704 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -576.049624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.049624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.228569 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.001 local terms energy: -168.992956 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.962 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: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -548.368751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.368751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782789 (E_RNA) where: Base-Base interactions energy: -392.297 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.050 local terms energy: -156.435264 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -49.776 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -561.009213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.009213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491582 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.005 local terms energy: -148.629755 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -51.139 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: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -559.417424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.417424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.804848 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.001 local terms energy: -154.904409 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.524 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: 347 Temperature: 1.100000 Total energy: -544.229278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.229278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.428713 (E_RNA) where: Base-Base interactions energy: -391.871 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.006 local terms energy: -152.552220 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -47.633 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: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -550.301144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.301144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.453346 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.000 local terms energy: -157.334769 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -47.655 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: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -530.097415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.097415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.491430 (E_RNA) where: Base-Base interactions energy: -386.945 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.003 local terms energy: -143.543537 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -524.303448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.847332 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.001 local terms energy: -140.859401 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -49.842 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -478.145544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.145544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.027533 (E_RNA) where: Base-Base interactions energy: -352.771 where: short stacking energy: -121.579 Base-Backbone interact. energy: -0.001 local terms energy: -127.255617 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -457.393558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.393558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.101961 (E_RNA) where: Base-Base interactions energy: -340.607 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.480 local terms energy: -125.015066 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 8.708 (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: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -561.904125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.904125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.284421 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.006 local terms energy: -161.614890 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -50.001 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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -557.017786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084612 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.000 local terms energy: -155.993695 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.307 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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -559.852488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.852488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.015240 (E_RNA) where: Base-Base interactions energy: -405.975 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.000 local terms energy: -154.040057 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -52.378 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: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -561.347071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.347071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758847 (E_RNA) where: Base-Base interactions energy: -402.657 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.006 local terms energy: -159.095451 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.538 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -547.292526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.492081 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.001 local terms energy: -149.903528 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -47.140 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: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -531.139725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.307200 (E_RNA) where: Base-Base interactions energy: -390.426 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.043 local terms energy: -140.838239 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -50.085 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -536.398314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.398314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.541775 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.001 local terms energy: -153.987153 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.663 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: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -524.504485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.504485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.948487 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -143.303 Base-Backbone interact. energy: -0.001 local terms energy: -148.118059 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.205 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -477.825506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.825506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.727348 (E_RNA) where: Base-Base interactions energy: -369.716 where: short stacking energy: -132.516 Base-Backbone interact. energy: -0.042 local terms energy: -108.968864 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -452.874063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.874063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.374278 (E_RNA) where: Base-Base interactions energy: -339.580 where: short stacking energy: -121.744 Base-Backbone interact. energy: 2.164 local terms energy: -116.957957 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -567.941120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.941120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.116752 (E_RNA) where: Base-Base interactions energy: -405.780 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.041 local terms energy: -162.295221 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.158 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -560.684936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.684936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.842464 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.001 local terms energy: -155.151417 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -557.320181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.737931 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.016 local terms energy: -158.220355 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -47.433 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: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -550.251717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.251717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.511730 (E_RNA) where: Base-Base interactions energy: -387.462 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.002 local terms energy: -163.048262 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -52.035 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -557.064241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.064241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.449266 (E_RNA) where: Base-Base interactions energy: -398.434 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.005 local terms energy: -159.009499 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -51.464 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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -539.760257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.760257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561439 (E_RNA) where: Base-Base interactions energy: -391.709 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.004 local terms energy: -148.848654 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -524.765054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.765054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.138586 (E_RNA) where: Base-Base interactions energy: -380.982 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.003 local terms energy: -144.153629 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.011 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: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -524.985783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.985783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392578 (E_RNA) where: Base-Base interactions energy: -378.028 where: short stacking energy: -145.036 Base-Backbone interact. energy: -0.012 local terms energy: -147.352918 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -50.208 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -452.646556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.646556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.562363 (E_RNA) where: Base-Base interactions energy: -322.206 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.170 local terms energy: -133.185747 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -34.308 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -463.491910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.491910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144079 (E_RNA) where: Base-Base interactions energy: -339.888 where: short stacking energy: -111.843 Base-Backbone interact. energy: 2.384 local terms energy: -127.640136 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -566.679933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.812288 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.000 local terms energy: -162.489899 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -562.881061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.881061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189535 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.006 local terms energy: -156.728261 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -52.377 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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -554.790860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.790860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.228881 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.001 local terms energy: -156.506029 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -48.019 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -555.918508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.918508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.198704 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.001 local terms energy: -154.527298 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.240 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -543.825950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.825950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.244304 (E_RNA) where: Base-Base interactions energy: -391.439 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.000 local terms energy: -152.804780 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -541.682664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.682664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023824 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.001 local terms energy: -149.701630 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -527.540200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.540200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.948634 (E_RNA) where: Base-Base interactions energy: -371.743 where: short stacking energy: -140.072 Base-Backbone interact. energy: -0.002 local terms energy: -156.264119 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -503.743000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.743000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.742840 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.015 local terms energy: -139.054979 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -451.566286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.566286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.136010 (E_RNA) where: Base-Base interactions energy: -345.754 where: short stacking energy: -124.521 Base-Backbone interact. energy: 0.972 local terms energy: -108.353889 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -481.232367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.232367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.271767 (E_RNA) where: Base-Base interactions energy: -348.262 where: short stacking energy: -127.487 Base-Backbone interact. energy: -0.303 local terms energy: -133.706281 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -571.186790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.186790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573450 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.001 local terms energy: -164.057037 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -554.221512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.221512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.939423 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.008 local terms energy: -155.315208 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -47.624 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: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -551.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.460280 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.002 local terms energy: -154.046961 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.926 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -552.145478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.145478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617477 (E_RNA) where: Base-Base interactions energy: -391.911 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.007 local terms energy: -160.699931 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.789 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: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -534.519145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.519145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.520705 (E_RNA) where: Base-Base interactions energy: -388.510 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.020 local terms energy: -146.990108 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.009 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -548.074752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.074752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.514667 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.256 local terms energy: -148.756913 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -51.831 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: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -523.213692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.213692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.556499 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.002 local terms energy: -144.226046 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -525.458489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.458489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.158607 (E_RNA) where: Base-Base interactions energy: -382.128 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.576 local terms energy: -143.454337 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.551 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -465.763719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.763719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.615500 (E_RNA) where: Base-Base interactions energy: -333.595 where: short stacking energy: -115.763 Base-Backbone interact. energy: -0.113 local terms energy: -132.907901 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -471.112460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.112460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.382136 (E_RNA) where: Base-Base interactions energy: -360.996 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.065 local terms energy: -111.320436 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -576.174184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.174184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457991 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.001 local terms energy: -163.578288 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.678 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: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -561.127788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.127788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447674 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.001 local terms energy: -156.347520 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -562.600058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.600058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685697 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.002 local terms energy: -153.415388 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -47.547 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: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -547.249856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.249856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.447705 (E_RNA) where: Base-Base interactions energy: -401.299 where: short stacking energy: -155.220 Base-Backbone interact. energy: 0.292 local terms energy: -146.441538 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.452 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -547.551587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174179 (E_RNA) where: Base-Base interactions energy: -393.209 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.003 local terms energy: -154.961375 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -47.739 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: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -537.490734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.490734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955736 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.012 local terms energy: -142.079383 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.916 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: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -531.329911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.329911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.764058 (E_RNA) where: Base-Base interactions energy: -386.801 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.990 local terms energy: -143.973084 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -520.019989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.019989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.614245 (E_RNA) where: Base-Base interactions energy: -382.927 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.240 local terms energy: -137.447313 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.651 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -477.578093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.578093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.725597 (E_RNA) where: Base-Base interactions energy: -356.633 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.002 local terms energy: -123.090358 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -463.555228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.555228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.037273 (E_RNA) where: Base-Base interactions energy: -332.284 where: short stacking energy: -125.702 Base-Backbone interact. energy: 1.095 local terms energy: -132.847774 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -37.658 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -565.346746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.346746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686589 (E_RNA) where: Base-Base interactions energy: -401.735 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.280 local terms energy: -163.671786 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -49.503 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: 353 Temperature: 0.950000 Total energy: -563.385023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.385023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.618017 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.167 local terms energy: -162.411931 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.902 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -565.661321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.661321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.872298 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.002 local terms energy: -162.191378 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.493 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -554.326634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626527 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.004 local terms energy: -157.816242 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.858 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -537.986186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.986186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.262631 (E_RNA) where: Base-Base interactions energy: -380.587 where: short stacking energy: -142.448 Base-Backbone interact. energy: -0.002 local terms energy: -157.673855 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -48.947 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: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -552.398904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.398904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972910 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.282 local terms energy: -161.452940 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.085 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: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -527.360220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.360220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.855335 (E_RNA) where: Base-Base interactions energy: -380.961 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.545 local terms energy: -146.348725 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -48.959 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: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -490.277484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.277484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.064933 (E_RNA) where: Base-Base interactions energy: -367.057 where: short stacking energy: -142.571 Base-Backbone interact. energy: -0.005 local terms energy: -124.003637 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -507.784500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.784500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.126457 (E_RNA) where: Base-Base interactions energy: -378.815 where: short stacking energy: -143.743 Base-Backbone interact. energy: -0.003 local terms energy: -131.152249 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -469.611583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.611583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.702162 (E_RNA) where: Base-Base interactions energy: -357.030 where: short stacking energy: -125.250 Base-Backbone interact. energy: 0.812 local terms energy: -114.483986 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -41.076 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -573.446759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569191 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.001 local terms energy: -165.246386 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -51.317 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: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -568.519821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.279972 (E_RNA) where: Base-Base interactions energy: -406.683 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.163 local terms energy: -162.617457 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -562.038827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274340 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.002 local terms energy: -162.283482 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.452 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -562.224258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.224258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.602515 (E_RNA) where: Base-Base interactions energy: -399.379 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.293 local terms energy: -163.336477 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -531.357382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.357382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.648903 (E_RNA) where: Base-Base interactions energy: -380.904 where: short stacking energy: -146.486 Base-Backbone interact. energy: -0.157 local terms energy: -150.587634 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -537.890999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.890999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.325004 (E_RNA) where: Base-Base interactions energy: -385.913 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.008 local terms energy: -152.404563 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -489.601796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.601796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.407674 (E_RNA) where: Base-Base interactions energy: -362.562 where: short stacking energy: -129.197 Base-Backbone interact. energy: 0.572 local terms energy: -128.417124 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -532.019008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.019008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.588713 (E_RNA) where: Base-Base interactions energy: -379.776 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.005 local terms energy: -152.807734 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -47.868 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -505.105987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.105987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.389172 (E_RNA) where: Base-Base interactions energy: -361.483 where: short stacking energy: -127.949 Base-Backbone interact. energy: -0.413 local terms energy: -143.492861 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -46.325 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -465.140579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.140579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.719211 (E_RNA) where: Base-Base interactions energy: -358.166 where: short stacking energy: -128.372 Base-Backbone interact. energy: 1.424 local terms energy: -109.976598 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -569.846368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960507 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.001 local terms energy: -158.511224 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -50.802 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -568.923659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.923659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.332027 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.006 local terms energy: -164.784106 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -552.367614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.367614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.830188 (E_RNA) where: Base-Base interactions energy: -389.986 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.005 local terms energy: -162.839425 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.397 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -551.063788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.063788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.342199 (E_RNA) where: Base-Base interactions energy: -399.261 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.001 local terms energy: -152.080596 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -50.555 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -549.989044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.989044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295861 (E_RNA) where: Base-Base interactions energy: -392.339 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.042 local terms energy: -157.925044 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -543.743392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.743392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.251419 (E_RNA) where: Base-Base interactions energy: -389.222 where: short stacking energy: -146.474 Base-Backbone interact. energy: 0.147 local terms energy: -155.176190 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -48.765 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: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -502.698905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.698905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.150805 (E_RNA) where: Base-Base interactions energy: -378.211 where: short stacking energy: -139.735 Base-Backbone interact. energy: 0.639 local terms energy: -127.578225 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -45.018 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: 355 Temperature: 1.250000 Total energy: -515.320967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.320967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.128903 (E_RNA) where: Base-Base interactions energy: -381.579 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.090 local terms energy: -134.460205 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -497.098064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.098064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.588886 (E_RNA) where: Base-Base interactions energy: -378.037 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.009 local terms energy: -119.619015 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -477.401369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.401369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.639266 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.097 local terms energy: -127.976334 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -43.117 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: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -569.944387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.944387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367011 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.043 local terms energy: -170.655253 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.781 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -572.953997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.953997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.286213 (E_RNA) where: Base-Base interactions energy: -407.023 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.001 local terms energy: -166.262049 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.153 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -557.380334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.380334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594603 (E_RNA) where: Base-Base interactions energy: -399.292 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.001 local terms energy: -158.301577 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.110 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: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -560.057492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.057492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.472944 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.000 local terms energy: -160.514953 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -546.338873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.338873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.725235 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.002 local terms energy: -152.353402 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -544.870031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.870031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.947430 (E_RNA) where: Base-Base interactions energy: -391.398 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.000 local terms energy: -153.549052 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.198 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: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -519.570195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.570195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.227669 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.005 local terms energy: -127.893627 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -50.189 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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -493.290245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.290245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.890803 (E_RNA) where: Base-Base interactions energy: -364.020 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.005 local terms energy: -130.866371 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -497.300430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.300430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.187742 (E_RNA) where: Base-Base interactions energy: -357.997 where: short stacking energy: -130.878 Base-Backbone interact. energy: -0.029 local terms energy: -140.161627 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -444.160573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.160573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.790287 (E_RNA) where: Base-Base interactions energy: -316.843 where: short stacking energy: -108.317 Base-Backbone interact. energy: -0.166 local terms energy: -128.780524 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -574.305942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.628440 (E_RNA) where: Base-Base interactions energy: -406.631 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.001 local terms energy: -168.930385 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -563.589459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.589459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.913177 (E_RNA) where: Base-Base interactions energy: -408.320 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.001 local terms energy: -155.592083 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -46.862 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -558.722701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.083242 (E_RNA) where: Base-Base interactions energy: -398.585 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.004 local terms energy: -160.494223 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -553.647427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.647427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.637821 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.618 local terms energy: -154.765387 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -534.969027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.969027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530024 (E_RNA) where: Base-Base interactions energy: -388.859 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.001 local terms energy: -147.818115 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -531.107966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.107966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.379008 (E_RNA) where: Base-Base interactions energy: -390.151 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.004 local terms energy: -141.223709 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -49.042 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: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -538.268364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.268364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.902971 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.281 local terms energy: -143.974859 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.434 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: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -516.709042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.709042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.074038 (E_RNA) where: Base-Base interactions energy: -373.504 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.000 local terms energy: -143.569102 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -46.171 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -481.848902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.848902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.841405 (E_RNA) where: Base-Base interactions energy: -350.471 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.011 local terms energy: -132.359832 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -447.396734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.396734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.335769 (E_RNA) where: Base-Base interactions energy: -335.020 where: short stacking energy: -117.503 Base-Backbone interact. energy: -0.044 local terms energy: -113.272139 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -38.014 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: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -571.396872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.396872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972004 (E_RNA) where: Base-Base interactions energy: -417.905 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.000 local terms energy: -154.066143 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.634 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: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -569.161562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857141 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.002 local terms energy: -168.317242 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -550.922185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.922185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251568 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.001 local terms energy: -155.853827 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -48.108 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: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -556.199589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.199589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371239 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.001 local terms energy: -154.880945 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -50.099 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -535.597933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.597933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.907264 (E_RNA) where: Base-Base interactions energy: -387.520 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.005 local terms energy: -148.382068 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -47.454 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -533.255572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.255572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201111 (E_RNA) where: Base-Base interactions energy: -394.650 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.001 local terms energy: -139.550897 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -48.710 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: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -535.590729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.590729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.166348 (E_RNA) where: Base-Base interactions energy: -383.514 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.001 local terms energy: -152.651230 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -518.583355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.583355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.964113 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -145.075 Base-Backbone interact. energy: -0.044 local terms energy: -139.374692 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -47.958 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -491.981913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.981913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.777019 (E_RNA) where: Base-Base interactions energy: -359.369 where: short stacking energy: -128.017 Base-Backbone interact. energy: 0.664 local terms energy: -134.072194 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -430.649697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.649697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.517750 (E_RNA) where: Base-Base interactions energy: -312.181 where: short stacking energy: -104.357 Base-Backbone interact. energy: 3.839 local terms energy: -123.175822 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -575.600628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.600628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359818 (E_RNA) where: Base-Base interactions energy: -410.856 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.004 local terms energy: -165.500545 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -52.152 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -571.363148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.363148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.712436 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.075 local terms energy: -167.878013 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.043 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: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -562.404071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.404071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.520695 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.000 local terms energy: -162.647098 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -49.690 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -548.820202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.820202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.400685 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.300 local terms energy: -155.447918 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -532.791250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.791250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055348 (E_RNA) where: Base-Base interactions energy: -384.583 where: short stacking energy: -144.865 Base-Backbone interact. energy: -0.015 local terms energy: -148.457383 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -542.358114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.358114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.673666 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -139.435 Base-Backbone interact. energy: -0.001 local terms energy: -158.835785 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.326 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -530.070147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.070147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.495995 (E_RNA) where: Base-Base interactions energy: -390.250 where: short stacking energy: -147.493 Base-Backbone interact. energy: -0.001 local terms energy: -140.245055 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.158 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: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -512.004970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.004970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.901834 (E_RNA) where: Base-Base interactions energy: -368.826 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.001 local terms energy: -145.441733 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -486.925491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.925491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.091036 (E_RNA) where: Base-Base interactions energy: -355.632 where: short stacking energy: -127.913 Base-Backbone interact. energy: -0.002 local terms energy: -133.456395 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -44.103 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -456.232552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.232552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.288602 (E_RNA) where: Base-Base interactions energy: -341.763 where: short stacking energy: -123.267 Base-Backbone interact. energy: -0.197 local terms energy: -115.328547 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -35.336 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: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -562.098783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.098783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173265 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.001 local terms energy: -159.451811 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.673 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: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -564.723068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.241272 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.157 local terms energy: -158.583833 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -48.736 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -557.055014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.055014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365831 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.001 local terms energy: -149.492808 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.837 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -546.004537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.004537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.498640 (E_RNA) where: Base-Base interactions energy: -390.149 where: short stacking energy: -146.173 Base-Backbone interact. energy: -0.002 local terms energy: -156.347326 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.180 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: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -555.381228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.381228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.353197 (E_RNA) where: Base-Base interactions energy: -401.866 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.011 local terms energy: -154.592639 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -526.694698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.694698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.099227 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.125 local terms energy: -136.762623 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -522.822595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.822595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.458179 (E_RNA) where: Base-Base interactions energy: -386.759 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.001 local terms energy: -136.698176 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -45.845 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: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -524.625383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.625383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.771285 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.022 local terms energy: -134.824014 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -458.867531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.867531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.455728 (E_RNA) where: Base-Base interactions energy: -320.647 where: short stacking energy: -125.766 Base-Backbone interact. energy: -0.082 local terms energy: -141.314466 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -458.491416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.491416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.830226 (E_RNA) where: Base-Base interactions energy: -339.388 where: short stacking energy: -123.203 Base-Backbone interact. energy: -0.004 local terms energy: -120.438489 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -44.929 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: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -569.202139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.202139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.254591 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.001 local terms energy: -163.425327 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -51.443 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: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -567.081702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627049 (E_RNA) where: Base-Base interactions energy: -403.111 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.001 local terms energy: -164.515820 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -53.454 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: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -554.912861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.912861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.722883 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.007 local terms energy: -150.398629 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -551.449944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.449944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.923621 (E_RNA) where: Base-Base interactions energy: -401.292 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.125 local terms energy: -150.507369 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -48.093 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -544.294200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.294200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608472 (E_RNA) where: Base-Base interactions energy: -392.256 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.001 local terms energy: -152.710840 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -535.303154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.303154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.495990 (E_RNA) where: Base-Base interactions energy: -390.461 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.002 local terms energy: -145.032864 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.891 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -519.523304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.523304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.870743 (E_RNA) where: Base-Base interactions energy: -391.980 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.005 local terms energy: -127.885527 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -46.280 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -483.939433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.939433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.208334 (E_RNA) where: Base-Base interactions energy: -346.126 where: short stacking energy: -121.885 Base-Backbone interact. energy: 0.921 local terms energy: -140.902795 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -516.298536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.298536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.040384 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.172 local terms energy: -138.107050 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -48.819 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: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -457.298219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.298219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.755918 (E_RNA) where: Base-Base interactions energy: -332.525 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.083 local terms energy: -126.147537 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -569.153006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.153006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.583972 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.012 local terms energy: -164.348371 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.194 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: 362 Temperature: 0.950000 Total energy: -577.307837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.307837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490602 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.002 local terms energy: -163.392225 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -52.917 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -557.402963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.402963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.599269 (E_RNA) where: Base-Base interactions energy: -401.663 where: short stacking energy: -151.680 Base-Backbone interact. energy: -0.003 local terms energy: -155.933701 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.501 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: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -552.185798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.565347 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.002 local terms energy: -150.948537 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -51.764 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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -544.345701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.345701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.429102 (E_RNA) where: Base-Base interactions energy: -392.078 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.291 local terms energy: -153.060726 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -543.772789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.772789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.020922 (E_RNA) where: Base-Base interactions energy: -389.019 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.001 local terms energy: -155.000440 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -49.292 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -488.844011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.844011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.409467 (E_RNA) where: Base-Base interactions energy: -355.092 where: short stacking energy: -134.397 Base-Backbone interact. energy: 0.359 local terms energy: -135.676895 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -527.585327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.585327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.969183 (E_RNA) where: Base-Base interactions energy: -375.765 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.001 local terms energy: -152.203284 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.209 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -514.944359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.944359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.476784 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -147.602 Base-Backbone interact. energy: -0.008 local terms energy: -141.547170 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -452.211850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.211850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.231182 (E_RNA) where: Base-Base interactions energy: -330.197 where: short stacking energy: -120.681 Base-Backbone interact. energy: -0.097 local terms energy: -122.937459 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -41.204 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: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -579.251311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725809 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.000 local terms energy: -162.253654 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -52.879 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -569.112471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.385595 (E_RNA) where: Base-Base interactions energy: -404.239 where: short stacking energy: -151.748 Base-Backbone interact. energy: -0.000 local terms energy: -165.146801 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -51.063 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -559.512717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.512717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.715798 (E_RNA) where: Base-Base interactions energy: -398.252 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.008 local terms energy: -161.455435 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -552.570709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.570709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.884993 (E_RNA) where: Base-Base interactions energy: -396.430 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.247 local terms energy: -156.207720 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -548.812025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.812025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337221 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.000 local terms energy: -161.248882 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.906 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: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -543.587024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.587024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.290620 (E_RNA) where: Base-Base interactions energy: -398.875 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.006 local terms energy: -145.409338 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.212 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -480.217652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.217652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.353463 (E_RNA) where: Base-Base interactions energy: -353.250 where: short stacking energy: -128.477 Base-Backbone interact. energy: 0.663 local terms energy: -128.766223 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -528.327233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.327233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.888598 (E_RNA) where: Base-Base interactions energy: -371.395 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.000 local terms energy: -157.493591 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.412 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -515.528751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.528751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.188082 (E_RNA) where: Base-Base interactions energy: -378.865 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.001 local terms energy: -137.322204 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -488.021509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.021509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.838556 (E_RNA) where: Base-Base interactions energy: -364.164 where: short stacking energy: -135.957 Base-Backbone interact. energy: 0.175 local terms energy: -124.850139 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -569.016426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.016426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216622 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.001 local terms energy: -162.025294 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -51.128 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: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -563.284216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.284216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695415 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.002 local terms energy: -160.819206 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.449 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -555.799348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.799348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150916 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.290 local terms energy: -151.219387 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -48.739 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: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -553.090467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.090467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.372609 (E_RNA) where: Base-Base interactions energy: -399.409 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.046 local terms energy: -153.917610 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.685 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -540.729848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.729848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.269836 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.001 local terms energy: -144.816882 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -534.954501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.954501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.067498 (E_RNA) where: Base-Base interactions energy: -385.181 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.019 local terms energy: -150.867617 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -528.284072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.284072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.126146 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -144.376 Base-Backbone interact. energy: 0.495 local terms energy: -148.237955 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -473.356493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.356493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.626216 (E_RNA) where: Base-Base interactions energy: -348.750 where: short stacking energy: -133.646 Base-Backbone interact. energy: 0.417 local terms energy: -126.293626 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -516.435632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.435632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.697786 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -139.081 Base-Backbone interact. energy: -0.000 local terms energy: -141.436411 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -46.960 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -461.824005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.824005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.014488 (E_RNA) where: Base-Base interactions energy: -339.491 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.428 local terms energy: -125.095807 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -38.052 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -569.839335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278451 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.002 local terms energy: -164.708116 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.846 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: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -560.020408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.020408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.513740 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.000 local terms energy: -158.436231 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -49.667 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -553.029994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.029994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.459627 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -147.480 Base-Backbone interact. energy: 1.116 local terms energy: -151.654549 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.800 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -550.864188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.864188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.851340 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.486 local terms energy: -154.708633 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -543.759569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.759569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.035733 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.004 local terms energy: -148.272476 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.542 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -542.263876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.263876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756381 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.020 local terms energy: -153.177882 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -522.204759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.204759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.414019 (E_RNA) where: Base-Base interactions energy: -370.141 where: short stacking energy: -142.578 Base-Backbone interact. energy: -0.122 local terms energy: -153.150673 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.169 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -526.930648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.930648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.172101 (E_RNA) where: Base-Base interactions energy: -381.992 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.001 local terms energy: -145.179259 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -48.190 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: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -466.259361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.259361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.121998 (E_RNA) where: Base-Base interactions energy: -359.885 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.059 local terms energy: -107.178310 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -437.413210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.413210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.721027 (E_RNA) where: Base-Base interactions energy: -306.636 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.021 local terms energy: -134.063990 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -38.048 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -563.741578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.192901 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.588 local terms energy: -154.380012 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -566.130210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.298931 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.280 local terms energy: -159.377818 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -51.329 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -565.279750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.279750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321239 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.031 local terms energy: -164.582722 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -547.035463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.035463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233466 (E_RNA) where: Base-Base interactions energy: -399.395 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.006 local terms energy: -147.832264 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -50.661 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -544.757952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.757952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.177033 (E_RNA) where: Base-Base interactions energy: -390.134 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.213 local terms energy: -154.830720 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -47.570 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: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -530.956912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.956912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.214153 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -148.792 Base-Backbone interact. energy: -0.004 local terms energy: -142.090116 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.611 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: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -529.097623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.750307 (E_RNA) where: Base-Base interactions energy: -375.316 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.000 local terms energy: -154.433533 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -519.837979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.837979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.284932 (E_RNA) where: Base-Base interactions energy: -373.100 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.001 local terms energy: -147.184333 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.708 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: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -463.931726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.931726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.503116 (E_RNA) where: Base-Base interactions energy: -349.199 where: short stacking energy: -123.731 Base-Backbone interact. energy: -0.673 local terms energy: -115.631492 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -462.202374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.202374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.794411 (E_RNA) where: Base-Base interactions energy: -348.700 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.072 local terms energy: -116.250727 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -569.759238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.759238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.104790 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.001 local terms energy: -166.319240 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -562.397013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.397013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.708379 (E_RNA) where: Base-Base interactions energy: -406.424 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.001 local terms energy: -156.282712 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -51.129 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -559.557482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822651 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.122 local terms energy: -154.188016 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.484 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: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -540.333988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.827576 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.003 local terms energy: -152.867403 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -49.082 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -552.192709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.192709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.251477 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.001 local terms energy: -145.725143 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -535.180816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.180816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.659489 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.001 local terms energy: -144.918246 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.479 (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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -529.772411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.772411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.364429 (E_RNA) where: Base-Base interactions energy: -385.749 where: short stacking energy: -142.716 Base-Backbone interact. energy: -0.001 local terms energy: -144.613993 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.317 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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -511.698041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.698041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.262857 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.020 local terms energy: -133.300993 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -466.585602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.585602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734943 (E_RNA) where: Base-Base interactions energy: -337.575 where: short stacking energy: -122.416 Base-Backbone interact. energy: 0.628 local terms energy: -131.787374 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -449.615662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.615662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.646699 (E_RNA) where: Base-Base interactions energy: -334.590 where: short stacking energy: -126.315 Base-Backbone interact. energy: -0.361 local terms energy: -118.621349 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -567.933211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.123704 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.001 local terms energy: -162.627222 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.755 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: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -559.474391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.474391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047437 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -150.350 Base-Backbone interact. energy: -0.001 local terms energy: -163.941518 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -556.330095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.330095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.747687 (E_RNA) where: Base-Base interactions energy: -393.425 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.001 local terms energy: -163.321427 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -50.383 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: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -543.661741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.661741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.398094 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.005 local terms energy: -144.571810 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -537.045788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.045788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.907822 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -147.723 Base-Backbone interact. energy: -0.024 local terms energy: -153.302346 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -47.925 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: 368 Temperature: 1.150000 Total energy: -525.844691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.844691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.275477 (E_RNA) where: Base-Base interactions energy: -384.287 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.002 local terms energy: -141.986107 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.340 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -523.124754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.124754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.839561 (E_RNA) where: Base-Base interactions energy: -382.760 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.004 local terms energy: -143.207391 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -524.592749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.592749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.971507 (E_RNA) where: Base-Base interactions energy: -376.115 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.002 local terms energy: -149.055795 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -460.767493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.767493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.392616 (E_RNA) where: Base-Base interactions energy: -331.318 where: short stacking energy: -119.258 Base-Backbone interact. energy: -1.121 local terms energy: -131.953705 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -443.411528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.411528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.270900 (E_RNA) where: Base-Base interactions energy: -327.791 where: short stacking energy: -119.713 Base-Backbone interact. energy: 2.646 local terms energy: -119.125776 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -37.606 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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -572.755230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982017 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.002 local terms energy: -161.336507 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -562.026535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.164374 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.012 local terms energy: -156.287531 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.993 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: 369 Temperature: 1.000000 Total energy: -566.849091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.849091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.335554 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.000 local terms energy: -168.671959 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -548.258092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.258092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.431525 (E_RNA) where: Base-Base interactions energy: -388.984 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.001 local terms energy: -159.446573 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.579 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -541.475857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.475857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.679870 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -145.987 Base-Backbone interact. energy: -0.005 local terms energy: -145.302970 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -48.121 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -541.679194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.679194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.055055 (E_RNA) where: Base-Base interactions energy: -381.890 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.002 local terms energy: -160.163430 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -51.212 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: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -517.514868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.514868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.326704 (E_RNA) where: Base-Base interactions energy: -371.671 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.003 local terms energy: -147.002732 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -523.092404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.092404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.157676 (E_RNA) where: Base-Base interactions energy: -382.901 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.003 local terms energy: -141.851768 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -457.086931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.086931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.598412 (E_RNA) where: Base-Base interactions energy: -335.907 where: short stacking energy: -116.094 Base-Backbone interact. energy: -0.765 local terms energy: -122.926199 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -447.064929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.064929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.937335 (E_RNA) where: Base-Base interactions energy: -333.073 where: short stacking energy: -119.256 Base-Backbone interact. energy: -0.020 local terms energy: -116.844373 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -36.853 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -569.698425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014276 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.003 local terms energy: -163.458200 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.321 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: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -560.135355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.135355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406167 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.051 local terms energy: -156.620125 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -48.511 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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -558.859507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.859507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.280343 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.007 local terms energy: -160.511134 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.752 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -559.072069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.064707 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.002 local terms energy: -158.834098 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.107 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -546.873975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.873975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.021516 (E_RNA) where: Base-Base interactions energy: -400.654 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.075 local terms energy: -146.869573 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.148 (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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -538.829842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.829842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.980569 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.008 local terms energy: -147.838204 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.720 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -524.202762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.202762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.850767 (E_RNA) where: Base-Base interactions energy: -379.595 where: short stacking energy: -139.366 Base-Backbone interact. energy: -0.487 local terms energy: -144.768267 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.306 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -520.796188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.796188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.439238 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.293 local terms energy: -143.509043 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -452.109601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.109601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.752102 (E_RNA) where: Base-Base interactions energy: -334.847 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.102 local terms energy: -117.803237 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -442.552269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.552269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.215848 (E_RNA) where: Base-Base interactions energy: -329.149 where: short stacking energy: -112.606 Base-Backbone interact. energy: 0.350 local terms energy: -116.417208 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -36.442 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: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -571.841834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.841834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513644 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.123 local terms energy: -170.563394 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -51.540 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: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -551.556817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.556817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.989544 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.852 local terms energy: -153.267275 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -50.175 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -555.630356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.630356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.824265 (E_RNA) where: Base-Base interactions energy: -405.236 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.001 local terms energy: -150.588019 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.472 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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -548.573713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.573713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.967030 (E_RNA) where: Base-Base interactions energy: -394.537 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.001 local terms energy: -154.428987 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.920 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -544.050634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.050634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.848263 (E_RNA) where: Base-Base interactions energy: -389.844 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.001 local terms energy: -155.684819 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -533.263020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.263020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.622837 (E_RNA) where: Base-Base interactions energy: -387.509 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.002 local terms energy: -146.111667 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -48.659 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -532.418834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.418834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082573 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -146.311 Base-Backbone interact. energy: -0.077 local terms energy: -150.013255 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -47.363 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -524.860506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.860506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.834792 (E_RNA) where: Base-Base interactions energy: -380.897 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.002 local terms energy: -145.329610 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -444.505541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.505541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.516707 (E_RNA) where: Base-Base interactions energy: -327.976 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.386 local terms energy: -118.154183 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -450.784554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.784554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.232748 (E_RNA) where: Base-Base interactions energy: -335.364 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.017 local terms energy: -118.878812 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -571.528930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.528930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.643508 (E_RNA) where: Base-Base interactions energy: -405.208 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.001 local terms energy: -166.584849 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -561.044807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.044807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873096 (E_RNA) where: Base-Base interactions energy: -400.657 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.003 local terms energy: -161.212931 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.074 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: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -555.654581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.654581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082369 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.005 local terms energy: -154.486910 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -49.333 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -551.915020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.915020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.069377 (E_RNA) where: Base-Base interactions energy: -386.220 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.001 local terms energy: -165.848175 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -49.873 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: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -542.346846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.346846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.624246 (E_RNA) where: Base-Base interactions energy: -397.260 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.566 local terms energy: -144.798548 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.160 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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -544.628920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.628920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189141 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -149.047 Base-Backbone interact. energy: -0.001 local terms energy: -153.737989 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -533.294311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.294311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.774229 (E_RNA) where: Base-Base interactions energy: -382.118 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.001 local terms energy: -151.741966 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -537.524145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.524145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.102872 (E_RNA) where: Base-Base interactions energy: -393.135 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.001 local terms energy: -144.991000 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -426.762343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.762343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.296422 (E_RNA) where: Base-Base interactions energy: -305.152 where: short stacking energy: -114.576 Base-Backbone interact. energy: -0.165 local terms energy: -123.979875 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -423.556658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.556658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.606072 (E_RNA) where: Base-Base interactions energy: -309.025 where: short stacking energy: -109.656 Base-Backbone interact. energy: 2.188 local terms energy: -117.965099 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -569.583077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.583077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.002548 (E_RNA) where: Base-Base interactions energy: -406.813 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.005 local terms energy: -163.184666 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.570 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -563.660219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.660219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.166121 (E_RNA) where: Base-Base interactions energy: -405.922 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.402 local terms energy: -157.842140 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -48.923 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -554.302285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.302285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.574740 (E_RNA) where: Base-Base interactions energy: -406.084 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.053 local terms energy: -148.438202 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -47.390 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: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -552.874654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.874654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.308850 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.294 local terms energy: -156.427307 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -544.026485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.026485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454632 (E_RNA) where: Base-Base interactions energy: -384.900 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.004 local terms energy: -159.551050 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.507 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -544.294998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.294998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.789390 (E_RNA) where: Base-Base interactions energy: -397.389 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.081 local terms energy: -147.319854 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -528.998895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.998895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.438262 (E_RNA) where: Base-Base interactions energy: -377.749 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.003 local terms energy: -151.686404 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.381 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: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -526.306491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.306491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.567615 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.164 local terms energy: -140.997603 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -454.472237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.472237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.288091 (E_RNA) where: Base-Base interactions energy: -331.950 where: short stacking energy: -124.736 Base-Backbone interact. energy: 0.430 local terms energy: -124.768249 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -438.858834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.858834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.158098 (E_RNA) where: Base-Base interactions energy: -316.992 where: short stacking energy: -112.835 Base-Backbone interact. energy: 0.069 local terms energy: -124.235070 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -569.051575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.467927 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.291 local terms energy: -160.200336 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -557.149788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.149788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372316 (E_RNA) where: Base-Base interactions energy: -396.482 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.240 local terms energy: -160.650010 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -49.925 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -565.327571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.327571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544341 (E_RNA) where: Base-Base interactions energy: -404.922 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.575 local terms energy: -160.047803 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.819 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -544.792215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.792215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.233879 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -147.697 Base-Backbone interact. energy: -0.004 local terms energy: -148.710424 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -47.733 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: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -546.503818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.503818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.113174 (E_RNA) where: Base-Base interactions energy: -400.957 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.001 local terms energy: -146.155134 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.130 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -537.717598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.717598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.593978 (E_RNA) where: Base-Base interactions energy: -387.971 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.013 local terms energy: -150.609938 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -533.425035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.425035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201941 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.158 local terms energy: -150.413299 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.753 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -521.677208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.677208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.136194 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.003 local terms energy: -140.776130 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -455.837578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.837578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.361848 (E_RNA) where: Base-Base interactions energy: -338.721 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.601 local terms energy: -120.160975 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -433.185727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.185727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.924221 (E_RNA) where: Base-Base interactions energy: -316.405 where: short stacking energy: -113.394 Base-Backbone interact. energy: -0.130 local terms energy: -118.388958 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -37.842 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: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -569.884596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030618 (E_RNA) where: Base-Base interactions energy: -406.211 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.001 local terms energy: -163.976923 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -560.632680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.632680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.985419 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.001 local terms energy: -155.444060 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.319 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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -557.210883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.210883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.539309 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.240 local terms energy: -160.699989 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.971 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: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -549.846777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.846777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.525702 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.001 local terms energy: -154.579332 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.831 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -550.047499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484551 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.227 local terms energy: -152.801145 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.964 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -542.968673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.968673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.479512 (E_RNA) where: Base-Base interactions energy: -388.180 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.011 local terms energy: -155.287871 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.991 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -536.543656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.543656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.276999 (E_RNA) where: Base-Base interactions energy: -381.392 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.001 local terms energy: -155.883906 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.281 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -529.210632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.210632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.695809 (E_RNA) where: Base-Base interactions energy: -380.148 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.179 local terms energy: -149.369213 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -49.212 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -440.290395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.290395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.386215 (E_RNA) where: Base-Base interactions energy: -322.314 where: short stacking energy: -115.028 Base-Backbone interact. energy: -0.819 local terms energy: -125.253251 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -429.926917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.926917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.149413 (E_RNA) where: Base-Base interactions energy: -318.148 where: short stacking energy: -111.439 Base-Backbone interact. energy: -0.910 local terms energy: -114.090915 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 3.222 (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: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -556.738280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.738280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.952451 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.076 local terms energy: -150.510891 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -46.349 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -562.991091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363516 (E_RNA) where: Base-Base interactions energy: -403.753 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.001 local terms energy: -159.609970 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -549.467907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.467907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.090396 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.002 local terms energy: -149.206677 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -553.326791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.326791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.775761 (E_RNA) where: Base-Base interactions energy: -402.878 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.001 local terms energy: -151.484080 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -540.101681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.101681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.469293 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.588 local terms energy: -151.711893 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -537.085841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.085841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.802261 (E_RNA) where: Base-Base interactions energy: -386.409 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.007 local terms energy: -151.386492 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -50.671 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: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -524.048678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.048678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.780339 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.004 local terms energy: -161.282374 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -515.205916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.205916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.671859 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.013 local terms energy: -141.308309 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.947 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -446.165967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.165967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.991033 (E_RNA) where: Base-Base interactions energy: -329.544 where: short stacking energy: -124.785 Base-Backbone interact. energy: -1.967 local terms energy: -120.480215 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -403.075362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.075362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.948914 (E_RNA) where: Base-Base interactions energy: -296.695 where: short stacking energy: -101.193 Base-Backbone interact. energy: 0.236 local terms energy: -110.490465 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 3.874 (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: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -562.203929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.203929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.268699 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.002 local terms energy: -158.549731 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -558.188054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.188054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.605714 (E_RNA) where: Base-Base interactions energy: -402.781 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.000 local terms energy: -155.824431 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.404 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: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -565.815744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950889 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.000 local terms energy: -159.806099 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.890 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -555.430922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.430922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.905389 (E_RNA) where: Base-Base interactions energy: -403.718 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.006 local terms energy: -152.181437 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.737 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: 377 Temperature: 1.100000 Total energy: -549.780591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.780591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.298827 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.002 local terms energy: -159.761727 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -528.720818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.720818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243817 (E_RNA) where: Base-Base interactions energy: -383.353 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.081 local terms energy: -145.956092 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -521.722742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.722742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.064592 (E_RNA) where: Base-Base interactions energy: -386.796 where: short stacking energy: -143.305 Base-Backbone interact. energy: -0.008 local terms energy: -135.260018 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -48.467 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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -511.610003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.610003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.774183 (E_RNA) where: Base-Base interactions energy: -375.235 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.003 local terms energy: -137.536999 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -47.496 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: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -441.521615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.521615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.203316 (E_RNA) where: Base-Base interactions energy: -323.726 where: short stacking energy: -122.403 Base-Backbone interact. energy: 0.038 local terms energy: -122.514869 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -404.419706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.419706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.771826 (E_RNA) where: Base-Base interactions energy: -300.184 where: short stacking energy: -107.440 Base-Backbone interact. energy: 3.717 local terms energy: -112.305122 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -568.273283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.273283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.707559 (E_RNA) where: Base-Base interactions energy: -409.248 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.166 local terms energy: -159.293619 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -563.266359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.266359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.489928 (E_RNA) where: Base-Base interactions energy: -403.185 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.001 local terms energy: -160.304019 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -48.488 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: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -553.235841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.235841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.809791 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.084 local terms energy: -151.571639 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -50.492 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -544.702802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.702802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.225710 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.000 local terms energy: -149.245348 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -46.990 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: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -544.926455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.926455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.044378 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.063 local terms energy: -156.670474 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -49.914 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -539.455862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.455862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.908553 (E_RNA) where: Base-Base interactions energy: -382.408 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.000 local terms energy: -157.499738 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -524.330316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.330316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.690263 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -147.579 Base-Backbone interact. energy: 0.308 local terms energy: -141.983823 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -49.159 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -517.196921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.196921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.654593 (E_RNA) where: Base-Base interactions energy: -373.295 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.133 local terms energy: -144.226188 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -451.511291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.511291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.575416 (E_RNA) where: Base-Base interactions energy: -337.763 where: short stacking energy: -115.791 Base-Backbone interact. energy: 0.270 local terms energy: -116.082506 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -418.248058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.248058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.576921 (E_RNA) where: Base-Base interactions energy: -297.132 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.221 local terms energy: -127.224104 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -578.260331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.260331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530148 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.003 local terms energy: -172.479310 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -53.350 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -555.154957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.154957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548391 (E_RNA) where: Base-Base interactions energy: -404.329 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.125 local terms energy: -151.094601 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.970 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -553.903935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.903935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.216903 (E_RNA) where: Base-Base interactions energy: -400.935 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.005 local terms energy: -153.276581 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.793 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -543.390642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.390642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.889289 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.001 local terms energy: -149.715218 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -49.691 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: 379 Temperature: 1.100000 Total energy: -554.564824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.564824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.893208 (E_RNA) where: Base-Base interactions energy: -391.130 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.001 local terms energy: -163.762304 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -51.462 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -537.349246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.349246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.842653 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.002 local terms energy: -143.834904 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -52.027 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -536.394538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.471044 (E_RNA) where: Base-Base interactions energy: -382.892 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.899 local terms energy: -152.680273 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -50.353 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -518.516706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.516706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.911945 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.003 local terms energy: -141.193530 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -51.666 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -447.898201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.898201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.028787 (E_RNA) where: Base-Base interactions energy: -329.173 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.063 local terms energy: -124.792614 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -431.237921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.237921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.270014 (E_RNA) where: Base-Base interactions energy: -306.803 where: short stacking energy: -111.027 Base-Backbone interact. energy: -0.180 local terms energy: -129.287043 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -572.970626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.970626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.110632 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.165 local terms energy: -164.633440 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -51.347 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: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -553.086188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.086188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.523871 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.004 local terms energy: -155.550051 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -49.979 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: 380 Temperature: 1.000000 Total energy: -562.049936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.049936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306388 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.002 local terms energy: -163.447930 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.580 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: 380 Temperature: 1.050000 Total energy: -543.876272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.876272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.997025 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.019 local terms energy: -150.930268 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.118 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -545.298474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.298474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714172 (E_RNA) where: Base-Base interactions energy: -395.927 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.002 local terms energy: -149.785633 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.940 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: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -528.831346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.831346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.453803 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.007 local terms energy: -142.518622 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -47.061 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: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -537.805965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.805965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661358 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.000 local terms energy: -156.991617 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -49.029 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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -524.154844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.154844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.744352 (E_RNA) where: Base-Base interactions energy: -375.149 where: short stacking energy: -140.790 Base-Backbone interact. energy: -0.300 local terms energy: -149.295669 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -49.759 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: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -451.246327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.246327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.740144 (E_RNA) where: Base-Base interactions energy: -319.901 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.332 local terms energy: -132.507562 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -444.892614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.892614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.027638 (E_RNA) where: Base-Base interactions energy: -315.057 where: short stacking energy: -111.726 Base-Backbone interact. energy: 2.590 local terms energy: -134.560829 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 2.135 (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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -570.123864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.123864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.408901 (E_RNA) where: Base-Base interactions energy: -401.752 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.157 local terms energy: -168.500116 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.995 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: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -563.390738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.929617 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.022 local terms energy: -163.476082 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -550.464283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.464283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.774680 (E_RNA) where: Base-Base interactions energy: -401.995 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.021 local terms energy: -148.758828 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.255 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -549.424282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.424282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.940146 (E_RNA) where: Base-Base interactions energy: -390.344 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.016 local terms energy: -159.580871 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -547.232736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.232736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.525128 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.002 local terms energy: -138.027614 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -539.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.682004 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.001 local terms energy: -154.643097 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -525.481989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.481989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.226200 (E_RNA) where: Base-Base interactions energy: -381.442 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.587 local terms energy: -145.333066 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -527.438086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.438086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.345445 (E_RNA) where: Base-Base interactions energy: -378.908 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.064 local terms energy: -149.373329 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -455.413809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.413809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.483429 (E_RNA) where: Base-Base interactions energy: -340.785 where: short stacking energy: -123.116 Base-Backbone interact. energy: -0.290 local terms energy: -119.409158 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -370.444520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.444520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.265590 (E_RNA) where: Base-Base interactions energy: -261.933 where: short stacking energy: -92.504 Base-Backbone interact. energy: -0.071 local terms energy: -115.262112 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -575.820128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.820128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309708 (E_RNA) where: Base-Base interactions energy: -406.226 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.003 local terms energy: -170.080909 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -51.783 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: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -562.071537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.071537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.376132 (E_RNA) where: Base-Base interactions energy: -401.998 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.001 local terms energy: -160.377508 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -47.333 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: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -555.620225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.620225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898384 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.002 local terms energy: -158.161812 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.819 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: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -535.162088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.162088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.491064 (E_RNA) where: Base-Base interactions energy: -385.153 where: short stacking energy: -143.838 Base-Backbone interact. energy: -0.005 local terms energy: -150.332803 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -45.740 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -542.699153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.699153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.129339 (E_RNA) where: Base-Base interactions energy: -397.364 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.001 local terms energy: -147.604544 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -539.872988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.872988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350550 (E_RNA) where: Base-Base interactions energy: -398.639 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.001 local terms energy: -141.710013 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -531.135669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.583938 (E_RNA) where: Base-Base interactions energy: -376.171 where: short stacking energy: -132.216 Base-Backbone interact. energy: -0.001 local terms energy: -155.412441 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.096 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -526.478325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.478325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.960475 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.001 local terms energy: -144.387123 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.191 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -475.752876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.752876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.746592 (E_RNA) where: Base-Base interactions energy: -345.550 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.628 local terms energy: -130.568443 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -36.888 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -392.173946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.173946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.595843 (E_RNA) where: Base-Base interactions energy: -291.595 where: short stacking energy: -104.785 Base-Backbone interact. energy: 0.032 local terms energy: -111.032509 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 10.422 (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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -576.054067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285956 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.006 local terms energy: -166.128831 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -567.624144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.624144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.953104 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.002 local terms energy: -159.347744 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -52.174 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: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -558.286803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.286803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.071693 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.001 local terms energy: -152.682309 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -551.493889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.370621 (E_RNA) where: Base-Base interactions energy: -384.079 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.041 local terms energy: -171.036074 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -528.169943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.169943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.699627 (E_RNA) where: Base-Base interactions energy: -377.203 where: short stacking energy: -134.057 Base-Backbone interact. energy: -0.002 local terms energy: -151.495249 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.499 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -537.456929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.456929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.048890 (E_RNA) where: Base-Base interactions energy: -376.683 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.130 local terms energy: -161.235699 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -522.553697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.553697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.152236 (E_RNA) where: Base-Base interactions energy: -377.084 where: short stacking energy: -141.935 Base-Backbone interact. energy: 0.084 local terms energy: -146.151482 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -48.867 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: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -522.967313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.967313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779152 (E_RNA) where: Base-Base interactions energy: -387.984 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.207 local terms energy: -135.588457 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.863 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -460.925427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.925427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.269328 (E_RNA) where: Base-Base interactions energy: -356.320 where: short stacking energy: -125.297 Base-Backbone interact. energy: -0.004 local terms energy: -106.945980 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -34.913 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: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -424.766007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.766007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.161209 (E_RNA) where: Base-Base interactions energy: -315.405 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.068 local terms energy: -123.652202 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -571.104370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263187 (E_RNA) where: Base-Base interactions energy: -406.414 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.002 local terms energy: -164.846661 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.309 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: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -554.961074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.961074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.314441 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.003 local terms energy: -163.094702 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -47.878 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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -558.299375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.299375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677173 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.005 local terms energy: -162.441236 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -49.211 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: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -539.613238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.613238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.025262 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.060 local terms energy: -148.376146 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.412 (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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -543.588020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.588020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.047850 (E_RNA) where: Base-Base interactions energy: -383.541 where: short stacking energy: -140.075 Base-Backbone interact. energy: -0.632 local terms energy: -160.409489 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -526.930423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.930423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.860460 (E_RNA) where: Base-Base interactions energy: -386.654 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.485 local terms energy: -140.720838 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -526.828073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.828073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.029588 (E_RNA) where: Base-Base interactions energy: -378.270 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.579 local terms energy: -149.180124 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -523.811682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.811682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.594721 (E_RNA) where: Base-Base interactions energy: -386.311 where: short stacking energy: -145.179 Base-Backbone interact. energy: -0.007 local terms energy: -138.276813 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -49.211 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -459.686986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.686986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.466640 (E_RNA) where: Base-Base interactions energy: -344.716 where: short stacking energy: -127.837 Base-Backbone interact. energy: -0.166 local terms energy: -118.584434 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -429.686897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.686897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.831417 (E_RNA) where: Base-Base interactions energy: -326.731 where: short stacking energy: -119.280 Base-Backbone interact. energy: -0.066 local terms energy: -110.529487 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -10.328 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -578.503937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.503937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.017794 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.000 local terms energy: -167.115711 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -52.239 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -570.466579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.466579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626368 (E_RNA) where: Base-Base interactions energy: -404.783 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.000 local terms energy: -165.842777 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -49.061 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: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -559.376931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.376931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933300 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.240 local terms energy: -158.856230 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -50.462 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: 385 Temperature: 1.050000 Total energy: -549.288770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.288770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.534081 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.001 local terms energy: -158.653404 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.726 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: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -539.745148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.745148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.241316 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.148 local terms energy: -141.756907 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -533.020026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.020026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.718992 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.044 local terms energy: -153.969898 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -522.633166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.633166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.192652 (E_RNA) where: Base-Base interactions energy: -380.306 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.001 local terms energy: -142.885667 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -47.359 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -513.561595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.561595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.874417 (E_RNA) where: Base-Base interactions energy: -367.293 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.005 local terms energy: -146.576397 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -47.882 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: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -469.293970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.293970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.981080 (E_RNA) where: Base-Base interactions energy: -339.172 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.120 local terms energy: -134.689260 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -410.421083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.421083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.356459 (E_RNA) where: Base-Base interactions energy: -294.216 where: short stacking energy: -107.123 Base-Backbone interact. energy: -0.030 local terms energy: -119.110535 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -573.118380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.118380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.624069 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.001 local terms energy: -165.415207 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -52.240 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: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -568.863274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.863274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092094 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.001 local terms energy: -163.855865 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -51.296 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -546.415197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.415197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.876888 (E_RNA) where: Base-Base interactions energy: -395.633 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.011 local terms energy: -151.232947 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -47.387 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -546.725125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.725125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.284890 (E_RNA) where: Base-Base interactions energy: -395.166 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.000 local terms energy: -152.432506 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -546.115104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.810334 (E_RNA) where: Base-Base interactions energy: -394.130 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.004 local terms energy: -153.094885 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -529.248832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.248832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.599828 (E_RNA) where: Base-Base interactions energy: -392.581 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.123 local terms energy: -137.895893 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -526.012666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.012666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.523782 (E_RNA) where: Base-Base interactions energy: -382.526 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.151 local terms energy: -143.847526 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -45.458 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -532.498810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.498810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.776653 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -138.762 Base-Backbone interact. energy: -0.012 local terms energy: -153.295769 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.383 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -437.403218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.403218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.239066 (E_RNA) where: Base-Base interactions energy: -306.486 where: short stacking energy: -104.234 Base-Backbone interact. energy: -0.104 local terms energy: -132.649446 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -443.798193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.798193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.400116 (E_RNA) where: Base-Base interactions energy: -322.975 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.436 local terms energy: -121.989671 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -35.121 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -574.068869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.068869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452179 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.003 local terms energy: -163.235758 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -53.223 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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -565.145629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.145629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.291073 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.043 local terms energy: -161.205467 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.389 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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -547.077783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.077783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.613784 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.003 local terms energy: -154.501113 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.116 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: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -552.535006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.535006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.902103 (E_RNA) where: Base-Base interactions energy: -401.195 where: short stacking energy: -151.797 Base-Backbone interact. energy: -0.001 local terms energy: -151.705920 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -541.153917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.153917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.677071 (E_RNA) where: Base-Base interactions energy: -390.555 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.001 local terms energy: -151.121012 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.893 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: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -539.274617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.274617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.779423 (E_RNA) where: Base-Base interactions energy: -383.287 where: short stacking energy: -147.681 Base-Backbone interact. energy: 0.322 local terms energy: -156.813747 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -51.378 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: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -522.300663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.300663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.526167 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.003 local terms energy: -137.721048 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.173 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: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -535.448100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.448100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.803529 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.001 local terms energy: -142.400656 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -48.168 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -450.643390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.643390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.667634 (E_RNA) where: Base-Base interactions energy: -325.256 where: short stacking energy: -119.388 Base-Backbone interact. energy: -1.328 local terms energy: -128.083512 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 4.024 (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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -442.296975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.296975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.187941 (E_RNA) where: Base-Base interactions energy: -316.337 where: short stacking energy: -114.732 Base-Backbone interact. energy: 1.367 local terms energy: -130.217290 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -564.870125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.870125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.346497 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.009 local terms energy: -160.122211 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.597 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -562.251690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636057 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.290 local terms energy: -162.160602 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -51.007 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -542.658864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.658864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.872462 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.061 local terms energy: -150.678366 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -554.374747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.374747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.552134 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.635 local terms energy: -161.126545 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -51.434 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -544.949779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.949779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.235066 (E_RNA) where: Base-Base interactions energy: -392.979 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.002 local terms energy: -152.253749 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -48.543 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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -543.721290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.324949 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.011 local terms energy: -154.914285 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.414 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: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -530.890118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.890118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.084801 (E_RNA) where: Base-Base interactions energy: -388.243 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.289 local terms energy: -142.552054 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.015 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: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -527.225039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.846167 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.001 local terms energy: -142.197029 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -46.943 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -447.122198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.122198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.080899 (E_RNA) where: Base-Base interactions energy: -329.247 where: short stacking energy: -119.755 Base-Backbone interact. energy: 0.408 local terms energy: -124.242198 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -451.658421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.658421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.136765 (E_RNA) where: Base-Base interactions energy: -326.867 where: short stacking energy: -113.986 Base-Backbone interact. energy: 0.072 local terms energy: -127.201122 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -564.298247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.298247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914221 (E_RNA) where: Base-Base interactions energy: -401.571 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.006 local terms energy: -163.337051 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.754 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: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -559.886149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.886149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.129386 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -155.927 Base-Backbone interact. energy: 1.406 local terms energy: -154.828719 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -51.340 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -554.375524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.375524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.469304 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -149.023 Base-Backbone interact. energy: -0.002 local terms energy: -151.751016 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -50.988 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -558.499441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.499441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.862712 (E_RNA) where: Base-Base interactions energy: -400.895 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.129 local terms energy: -157.838433 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -48.025 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -543.421945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.811173 (E_RNA) where: Base-Base interactions energy: -391.269 where: short stacking energy: -148.164 Base-Backbone interact. energy: 0.417 local terms energy: -152.959558 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -46.745 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: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -532.341198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.341198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.700829 (E_RNA) where: Base-Base interactions energy: -383.167 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.005 local terms energy: -149.528663 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.525 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -534.281028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.281028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.621770 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.005 local terms energy: -138.910744 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -47.653 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: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -519.073930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.073930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.466733 (E_RNA) where: Base-Base interactions energy: -395.180 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.011 local terms energy: -124.275256 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -444.193481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.193481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.548355 (E_RNA) where: Base-Base interactions energy: -322.314 where: short stacking energy: -119.872 Base-Backbone interact. energy: -1.436 local terms energy: -122.797852 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -442.449982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.449982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.056009 (E_RNA) where: Base-Base interactions energy: -324.601 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.183 local terms energy: -121.272422 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 3.606 (S_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: 390 Temperature: 0.900000 Total energy: -568.614286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.614286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835429 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.007 local terms energy: -167.026289 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.580 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: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -558.001307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.001307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.317605 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.079 local terms energy: -166.874268 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -51.523 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: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -555.877926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.877926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.075706 (E_RNA) where: Base-Base interactions energy: -400.490 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.178 local terms energy: -155.407793 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.256 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: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -553.954711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.954711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.476989 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.009 local terms energy: -164.746052 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -49.845 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -550.046958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.046958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.165561 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.008 local terms energy: -153.641366 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.414 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -539.310808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.310808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.595561 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.001 local terms energy: -147.224887 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -528.410465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.410465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.820679 (E_RNA) where: Base-Base interactions energy: -377.024 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.281 local terms energy: -151.515753 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.032 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: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -522.833776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.833776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.616121 (E_RNA) where: Base-Base interactions energy: -379.253 where: short stacking energy: -152.078 Base-Backbone interact. energy: -0.001 local terms energy: -144.362298 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -453.191779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.191779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.892439 (E_RNA) where: Base-Base interactions energy: -323.612 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.342 local terms energy: -132.938446 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 3.701 (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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -441.599940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.599940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.921990 (E_RNA) where: Base-Base interactions energy: -322.738 where: short stacking energy: -111.547 Base-Backbone interact. energy: 1.028 local terms energy: -122.676612 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -567.695531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.695531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.917313 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.578 local terms energy: -156.592853 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.889 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: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -559.456229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.456229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.775497 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.001 local terms energy: -162.599965 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -49.999 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: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -554.573055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.573055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983269 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.002 local terms energy: -151.160802 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -554.031506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.031506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.231746 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.006 local terms energy: -150.456590 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -49.844 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -540.011306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.011306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.638584 (E_RNA) where: Base-Base interactions energy: -390.496 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.043 local terms energy: -150.100334 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -545.376258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.376258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951820 (E_RNA) where: Base-Base interactions energy: -394.048 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.001 local terms energy: -151.902873 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.421 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -533.306029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.306029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012118 (E_RNA) where: Base-Base interactions energy: -383.713 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.000 local terms energy: -150.472777 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -531.385248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.385248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.693909 (E_RNA) where: Base-Base interactions energy: -383.466 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.001 local terms energy: -148.227200 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.999 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -427.709881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.709881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.589347 (E_RNA) where: Base-Base interactions energy: -305.147 where: short stacking energy: -102.163 Base-Backbone interact. energy: -1.074 local terms energy: -125.368546 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -463.989364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.989364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.396490 (E_RNA) where: Base-Base interactions energy: -339.635 where: short stacking energy: -122.332 Base-Backbone interact. energy: 0.389 local terms energy: -131.181813 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -568.927755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.220094 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.484 local terms energy: -163.126414 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -51.464 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -556.356426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.356426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.676271 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.125 local terms energy: -151.739703 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -50.757 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: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -556.580964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.580964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.773404 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -154.133 Base-Backbone interact. energy: -0.005 local terms energy: -160.366469 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -49.116 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: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -551.903637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.903637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.257909 (E_RNA) where: Base-Base interactions energy: -395.953 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.002 local terms energy: -156.302994 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.973 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -546.120945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.120945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.531046 (E_RNA) where: Base-Base interactions energy: -390.328 where: short stacking energy: -148.278 Base-Backbone interact. energy: -0.132 local terms energy: -156.071228 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -51.019 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: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -535.619653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.619653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.885408 (E_RNA) where: Base-Base interactions energy: -391.846 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.024 local terms energy: -144.014945 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -48.000 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -529.402279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.402279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.011183 (E_RNA) where: Base-Base interactions energy: -389.503 where: short stacking energy: -145.262 Base-Backbone interact. energy: -0.025 local terms energy: -140.694928 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -522.160805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.160805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.152265 (E_RNA) where: Base-Base interactions energy: -377.411 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.002 local terms energy: -145.738882 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.408 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: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -458.847324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.847324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.424681 (E_RNA) where: Base-Base interactions energy: -332.655 where: short stacking energy: -126.163 Base-Backbone interact. energy: -1.642 local terms energy: -130.737911 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -403.562714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.562714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.195131 (E_RNA) where: Base-Base interactions energy: -300.973 where: short stacking energy: -105.370 Base-Backbone interact. energy: 0.866 local terms energy: -109.087613 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -570.324300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.779369 (E_RNA) where: Base-Base interactions energy: -402.394 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.124 local terms energy: -168.260748 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -557.489838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.489838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.173162 (E_RNA) where: Base-Base interactions energy: -402.062 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.001 local terms energy: -156.109826 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -47.894 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: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -562.020602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.020602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.338100 (E_RNA) where: Base-Base interactions energy: -406.573 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.004 local terms energy: -155.761714 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -50.207 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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -548.144530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.630786 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -148.054 Base-Backbone interact. energy: 1.249 local terms energy: -152.333567 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -543.704332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.704332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.901240 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.009 local terms energy: -148.437998 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -51.992 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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -537.943941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.943941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.104576 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.166 local terms energy: -146.698590 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -525.294243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.294243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.741147 (E_RNA) where: Base-Base interactions energy: -382.421 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.004 local terms energy: -143.316555 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -46.247 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: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -520.299712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.299712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.273355 (E_RNA) where: Base-Base interactions energy: -375.760 where: short stacking energy: -137.537 Base-Backbone interact. energy: -0.159 local terms energy: -145.354270 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -47.435 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: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -463.576151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.576151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.268933 (E_RNA) where: Base-Base interactions energy: -323.135 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.109 local terms energy: -143.024797 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -405.823991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.823991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.136799 (E_RNA) where: Base-Base interactions energy: -292.578 where: short stacking energy: -105.811 Base-Backbone interact. energy: -0.498 local terms energy: -117.061204 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -561.855443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.193020 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.008 local terms energy: -161.285686 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -50.675 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -565.508731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.508731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.714331 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.006 local terms energy: -162.848148 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.698 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -552.690563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.690563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320506 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.157 local terms energy: -152.038532 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.141 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -554.126710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.341967 (E_RNA) where: Base-Base interactions energy: -401.501 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.002 local terms energy: -152.838722 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.863 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -540.670516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.670516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.918710 (E_RNA) where: Base-Base interactions energy: -391.127 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.008 local terms energy: -149.784445 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.212 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: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -532.711250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.711250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.248058 (E_RNA) where: Base-Base interactions energy: -377.190 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.156 local terms energy: -155.902341 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -523.681520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.681520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.320269 (E_RNA) where: Base-Base interactions energy: -371.261 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.001 local terms energy: -153.059024 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -514.583284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.583284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.806132 (E_RNA) where: Base-Base interactions energy: -366.649 where: short stacking energy: -133.643 Base-Backbone interact. energy: -0.003 local terms energy: -149.154393 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -46.152 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: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -471.383649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.383649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.086279 (E_RNA) where: Base-Base interactions energy: -347.889 where: short stacking energy: -131.879 Base-Backbone interact. energy: 0.728 local terms energy: -125.260578 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -407.942556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.942556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.837867 (E_RNA) where: Base-Base interactions energy: -291.681 where: short stacking energy: -99.998 Base-Backbone interact. energy: 0.132 local terms energy: -119.289049 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -557.844215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.096250 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.010 local terms energy: -158.842213 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.377 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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -565.334029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.334029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.581987 (E_RNA) where: Base-Base interactions energy: -406.603 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.004 local terms energy: -158.975390 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.217 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -552.990663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.990663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.179641 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.227 local terms energy: -161.949853 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -547.689368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.689368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.342196 (E_RNA) where: Base-Base interactions energy: -395.950 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.001 local terms energy: -152.391418 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -49.520 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -539.595335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.595335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.241744 (E_RNA) where: Base-Base interactions energy: -383.293 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.042 local terms energy: -156.906719 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -544.900530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.900530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.345301 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.001 local terms energy: -149.113200 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.821 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: 395 Temperature: 1.200000 Total energy: -526.008986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.008986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.060877 (E_RNA) where: Base-Base interactions energy: -386.960 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.002 local terms energy: -140.098798 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -522.476964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.476964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.639196 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.239 local terms energy: -140.244245 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -48.042 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -460.825324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.825324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.539906 (E_RNA) where: Base-Base interactions energy: -332.408 where: short stacking energy: -122.588 Base-Backbone interact. energy: 1.040 local terms energy: -132.960782 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -364.142915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.142915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.972586 (E_RNA) where: Base-Base interactions energy: -274.156 where: short stacking energy: -88.887 Base-Backbone interact. energy: -0.084 local terms energy: -94.732383 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -572.056413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.192771 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.001 local terms energy: -161.918510 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.597 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -567.300729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.585643 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.000 local terms energy: -170.226816 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.843 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: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -553.513124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.513124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.991018 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.003 local terms energy: -151.390456 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.606 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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -549.844340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.844340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.254684 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.003 local terms energy: -158.206516 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -540.460939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.460939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.672766 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.001 local terms energy: -149.648038 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.417 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -532.951209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.951209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.815390 (E_RNA) where: Base-Base interactions energy: -379.408 where: short stacking energy: -144.700 Base-Backbone interact. energy: -0.062 local terms energy: -154.345761 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -532.179395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.179395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.222380 (E_RNA) where: Base-Base interactions energy: -386.044 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.000 local terms energy: -147.177988 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -50.317 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: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -523.359302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.359302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.776231 (E_RNA) where: Base-Base interactions energy: -386.742 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.595 local terms energy: -136.439378 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -469.040547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.040547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.246145 (E_RNA) where: Base-Base interactions energy: -336.883 where: short stacking energy: -124.849 Base-Backbone interact. energy: -1.010 local terms energy: -132.353168 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -347.179068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.179068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.174836 (E_RNA) where: Base-Base interactions energy: -258.952 where: short stacking energy: -77.868 Base-Backbone interact. energy: -1.129 local terms energy: -97.093896 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -566.665491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.665491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.903473 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.000 local terms energy: -165.498164 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -51.723 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: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -564.615517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.923372 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.000 local terms energy: -163.896707 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -558.376287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.376287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.094574 (E_RNA) where: Base-Base interactions energy: -392.683 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.002 local terms energy: -166.408804 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -51.437 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -551.741481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.741481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.158035 (E_RNA) where: Base-Base interactions energy: -393.167 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.004 local terms energy: -158.986561 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -538.801589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.194329 (E_RNA) where: Base-Base interactions energy: -390.185 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.588 local terms energy: -148.421305 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -47.000 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -529.843850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.843850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.163892 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.005 local terms energy: -139.068693 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -526.262448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.262448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675952 (E_RNA) where: Base-Base interactions energy: -389.587 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.001 local terms energy: -137.088131 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.810 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -523.161647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.161647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.789447 (E_RNA) where: Base-Base interactions energy: -387.457 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.002 local terms energy: -136.329808 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -47.902 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: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -449.089123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.089123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.929158 (E_RNA) where: Base-Base interactions energy: -322.470 where: short stacking energy: -119.509 Base-Backbone interact. energy: 6.199 local terms energy: -133.658994 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -38.031 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -356.675538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.675538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.072163 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -82.282 Base-Backbone interact. energy: -0.237 local terms energy: -112.026086 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -577.582757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.582757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.075267 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.005 local terms energy: -165.103308 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -48.916 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -567.793534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.793534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973278 (E_RNA) where: Base-Base interactions energy: -400.831 where: short stacking energy: -153.535 Base-Backbone interact. energy: -0.001 local terms energy: -167.141276 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.305 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: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -550.213763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.515980 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.045 local terms energy: -148.500277 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -560.695267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.695267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494572 (E_RNA) where: Base-Base interactions energy: -401.364 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.289 local terms energy: -159.840988 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.442 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -541.274055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.274055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.693805 (E_RNA) where: Base-Base interactions energy: -392.954 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.051 local terms energy: -148.689033 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -522.803710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.803710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.510195 (E_RNA) where: Base-Base interactions energy: -377.429 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.255 local terms energy: -145.826063 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -49.101 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: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -528.956281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.956281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.308934 (E_RNA) where: Base-Base interactions energy: -378.665 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.070 local terms energy: -150.574605 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.416 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -521.813998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.813998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536684 (E_RNA) where: Base-Base interactions energy: -383.924 where: short stacking energy: -138.059 Base-Backbone interact. energy: -0.009 local terms energy: -138.603435 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -48.604 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: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -441.642431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.642431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.009745 (E_RNA) where: Base-Base interactions energy: -317.646 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.893 local terms energy: -128.470859 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -32.921 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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -340.219573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.219573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.988763 (E_RNA) where: Base-Base interactions energy: -232.129 where: short stacking energy: -79.059 Base-Backbone interact. energy: -1.082 local terms energy: -118.777996 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -576.029660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.029660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567750 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.001 local terms energy: -165.082233 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -48.870 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: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -555.435393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.435393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.646000 (E_RNA) where: Base-Base interactions energy: -398.485 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.000 local terms energy: -157.160888 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.182 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: 399 Temperature: 1.000000 Total energy: -570.580438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.580438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.803371 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.001 local terms energy: -160.867439 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -52.825 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -555.962083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.962083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182159 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.003 local terms energy: -152.479780 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.431 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -545.583513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.583513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.450351 (E_RNA) where: Base-Base interactions energy: -389.374 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.242 local terms energy: -156.835242 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.197 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: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -543.560024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.560024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.176837 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.000 local terms energy: -155.391396 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -523.942961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.942961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247712 (E_RNA) where: Base-Base interactions energy: -381.286 where: short stacking energy: -145.549 Base-Backbone interact. energy: -0.001 local terms energy: -142.961386 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.212 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -463.747584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.747584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.301226 (E_RNA) where: Base-Base interactions energy: -331.472 where: short stacking energy: -117.549 Base-Backbone interact. energy: 0.165 local terms energy: -133.994345 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -523.230462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.230462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.740596 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.002 local terms energy: -142.757588 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -47.585 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: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -438.959336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.959336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.003946 (E_RNA) where: Base-Base interactions energy: -312.550 where: short stacking energy: -119.109 Base-Backbone interact. energy: -0.018 local terms energy: -130.435817 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -38.012 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: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -568.470181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679656 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.010 local terms energy: -164.220538 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -573.380554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.858198 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.001 local terms energy: -163.997759 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -52.289 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: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -560.102837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.102837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.894333 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.000 local terms energy: -162.720348 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -52.270 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: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -530.644091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.644091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.263008 (E_RNA) where: Base-Base interactions energy: -381.566 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.199 local terms energy: -149.999980 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -548.578699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.578699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.315089 (E_RNA) where: Base-Base interactions energy: -392.106 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.002 local terms energy: -157.207251 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -536.516294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.516294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.076209 (E_RNA) where: Base-Base interactions energy: -386.673 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.007 local terms energy: -150.395971 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -522.594482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.594482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.739358 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.003 local terms energy: -140.649800 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -47.363 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -470.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.579913 (E_RNA) where: Base-Base interactions energy: -344.065 where: short stacking energy: -123.304 Base-Backbone interact. energy: 0.579 local terms energy: -128.094267 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -511.555277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.555277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.814227 (E_RNA) where: Base-Base interactions energy: -384.086 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.030 local terms energy: -127.697924 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -49.070 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -436.440997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.440997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.609635 (E_RNA) where: Base-Base interactions energy: -327.239 where: short stacking energy: -121.359 Base-Backbone interact. energy: 0.481 local terms energy: -111.851657 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -567.672535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008959 (E_RNA) where: Base-Base interactions energy: -409.372 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.001 local terms energy: -158.635859 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -52.071 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -564.475922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.752281 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.003 local terms energy: -157.902886 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.094 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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -557.771112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.771112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447464 (E_RNA) where: Base-Base interactions energy: -403.945 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.006 local terms energy: -154.496553 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -556.047930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.284516 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.000 local terms energy: -158.534171 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -49.743 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -528.136185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.136185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.318780 (E_RNA) where: Base-Base interactions energy: -380.340 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.228 local terms energy: -147.750897 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -48.603 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: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -534.673551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.673551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.823350 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.001 local terms energy: -142.354286 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -45.558 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -521.676754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.676754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.297143 (E_RNA) where: Base-Base interactions energy: -383.200 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.002 local terms energy: -139.094585 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.699 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: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -515.094836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.094836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.671930 (E_RNA) where: Base-Base interactions energy: -373.453 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.003 local terms energy: -142.215861 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -466.339046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.339046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.949146 (E_RNA) where: Base-Base interactions energy: -348.690 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.043 local terms energy: -118.216968 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -414.724091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.724091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.411942 (E_RNA) where: Base-Base interactions energy: -312.117 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.706 local terms energy: -105.588918 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -577.251535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.251535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.939865 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.001 local terms energy: -171.100769 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -52.145 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: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -569.612144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.612144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039437 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.001 local terms energy: -162.366255 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -52.716 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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -561.311240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.311240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.407896 (E_RNA) where: Base-Base interactions energy: -405.039 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.001 local terms energy: -156.368146 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.561 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -553.331038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.331038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899551 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.046 local terms energy: -158.903422 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.541 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -534.105919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.105919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.413843 (E_RNA) where: Base-Base interactions energy: -382.508 where: short stacking energy: -141.996 Base-Backbone interact. energy: -0.041 local terms energy: -152.439615 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -539.878938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.878938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.382344 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.279 local terms energy: -148.612355 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -48.009 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -528.355870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.355870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.567534 (E_RNA) where: Base-Base interactions energy: -385.836 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.001 local terms energy: -142.730987 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -46.073 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -524.238794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.238794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.828585 (E_RNA) where: Base-Base interactions energy: -382.071 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.001 local terms energy: -142.757117 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -49.515 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: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -465.743031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.743031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.180185 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -122.630 Base-Backbone interact. energy: 0.896 local terms energy: -136.540608 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -415.073568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.073568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.589694 (E_RNA) where: Base-Base interactions energy: -310.524 where: short stacking energy: -109.626 Base-Backbone interact. energy: 0.217 local terms energy: -108.282726 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 3.516 (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: 403 Temperature: 0.900000 Total energy: -570.729479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.729479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067225 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.123 local terms energy: -156.653541 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.059 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: 403 Temperature: 0.950000 Total energy: -569.378694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.378694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966974 (E_RNA) where: Base-Base interactions energy: -401.028 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.005 local terms energy: -168.933724 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -51.591 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: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -551.921745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.921745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.214167 (E_RNA) where: Base-Base interactions energy: -390.551 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.003 local terms energy: -161.659619 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -544.612401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.612401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.798281 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.004 local terms energy: -157.333270 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -46.471 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -545.873571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.873571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.247550 (E_RNA) where: Base-Base interactions energy: -384.445 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.000 local terms energy: -161.802353 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -51.101 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: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -535.900708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.900708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.711000 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.007 local terms energy: -155.704684 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -515.778403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.778403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.480386 (E_RNA) where: Base-Base interactions energy: -377.619 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.005 local terms energy: -138.855750 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -459.907889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.907889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.821848 (E_RNA) where: Base-Base interactions energy: -335.136 where: short stacking energy: -119.943 Base-Backbone interact. energy: -0.524 local terms energy: -127.162199 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -513.245433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.245433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.192814 (E_RNA) where: Base-Base interactions energy: -370.588 where: short stacking energy: -136.488 Base-Backbone interact. energy: -0.002 local terms energy: -143.602736 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -48.572 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -425.997171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.997171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.023739 (E_RNA) where: Base-Base interactions energy: -310.968 where: short stacking energy: -115.803 Base-Backbone interact. energy: 0.355 local terms energy: -120.410463 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -569.189888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.189888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724327 (E_RNA) where: Base-Base interactions energy: -404.087 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.006 local terms energy: -165.631389 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.707 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: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -564.252851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.359848 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.592 local terms energy: -165.703159 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.474 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -558.395933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.395933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.565149 (E_RNA) where: Base-Base interactions energy: -408.663 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.126 local terms energy: -149.776330 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.767 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -542.143869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.143869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.436092 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.004 local terms energy: -148.588478 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.403 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -549.845383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.845383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.103076 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.001 local terms energy: -153.407714 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -538.759037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.759037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.380725 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.002 local terms energy: -145.291426 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.348 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: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -526.055287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.055287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.388602 (E_RNA) where: Base-Base interactions energy: -377.949 where: short stacking energy: -141.402 Base-Backbone interact. energy: 1.019 local terms energy: -149.458065 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.584 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -469.473125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.473125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.382559 (E_RNA) where: Base-Base interactions energy: -335.059 where: short stacking energy: -126.460 Base-Backbone interact. energy: 0.573 local terms energy: -135.993158 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -526.634633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.634633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.973460 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -147.450 Base-Backbone interact. energy: -0.003 local terms energy: -137.844470 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -46.047 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -432.094954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.094954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.943123 (E_RNA) where: Base-Base interactions energy: -317.992 where: short stacking energy: -114.666 Base-Backbone interact. energy: -0.056 local terms energy: -120.895358 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -34.705 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: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -565.925491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.925491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657638 (E_RNA) where: Base-Base interactions energy: -399.540 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.001 local terms energy: -167.116946 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.116 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -569.913904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355682 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.002 local terms energy: -165.476217 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -562.941287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.386569 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.001 local terms energy: -159.447231 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -49.826 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -545.998005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.998005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437767 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.001 local terms energy: -156.700487 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -52.213 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: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -543.067326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.539371 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.004 local terms energy: -151.566489 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.134 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -537.449987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.449987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.770336 (E_RNA) where: Base-Base interactions energy: -383.972 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.280 local terms energy: -153.518202 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -515.286239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.286239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.910838 (E_RNA) where: Base-Base interactions energy: -387.212 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.242 local terms energy: -128.456343 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -48.234 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -525.039187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.039187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.198101 (E_RNA) where: Base-Base interactions energy: -393.197 where: short stacking energy: -148.252 Base-Backbone interact. energy: -0.005 local terms energy: -131.995875 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -49.425 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -462.031606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.031606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.542501 (E_RNA) where: Base-Base interactions energy: -344.120 where: short stacking energy: -127.416 Base-Backbone interact. energy: -0.239 local terms energy: -127.364133 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -420.262368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.262368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.043882 (E_RNA) where: Base-Base interactions energy: -303.110 where: short stacking energy: -105.295 Base-Backbone interact. energy: -0.320 local terms energy: -123.613383 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -577.772442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.772442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975922 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.001 local terms energy: -174.108969 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -556.166423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.166423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354478 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.001 local terms energy: -156.719964 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.589 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -551.821141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315452 (E_RNA) where: Base-Base interactions energy: -389.553 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.002 local terms energy: -162.760028 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.663 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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -554.799992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.799992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156471 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.001 local terms energy: -156.869870 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.390 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: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -554.394254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.394254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.505968 (E_RNA) where: Base-Base interactions energy: -397.816 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.001 local terms energy: -156.688931 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.290 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: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -531.193223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.193223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.261362 (E_RNA) where: Base-Base interactions energy: -392.312 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.200 local terms energy: -138.824162 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -538.513824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.513824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.956317 (E_RNA) where: Base-Base interactions energy: -388.245 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.001 local terms energy: -150.710350 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -48.319 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: 406 Temperature: 1.250000 Total energy: -525.370921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.370921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.609736 (E_RNA) where: Base-Base interactions energy: -382.847 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.281 local terms energy: -142.481369 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.239 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -432.926012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.926012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.287482 (E_RNA) where: Base-Base interactions energy: -327.907 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.334 local terms energy: -106.046236 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -456.104697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.104697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.085832 (E_RNA) where: Base-Base interactions energy: -336.476 where: short stacking energy: -125.580 Base-Backbone interact. energy: 0.259 local terms energy: -121.869138 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -575.358459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.358459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.507460 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.281 local terms energy: -159.885890 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.767 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: 407 Temperature: 0.950000 Total energy: -560.129869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.619498 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.322 local terms energy: -160.394685 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -49.184 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: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -557.591501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.873761 (E_RNA) where: Base-Base interactions energy: -396.862 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.017 local terms energy: -160.995697 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.199 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -556.399358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.665371 (E_RNA) where: Base-Base interactions energy: -392.211 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.001 local terms energy: -164.452531 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.696 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -555.006001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.292230 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.213 local terms energy: -160.130000 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.135 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -537.274234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.274234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.440964 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.454 local terms energy: -146.397235 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -49.842 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: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -532.871379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.871379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.566196 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.593 local terms energy: -138.507041 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -48.566 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -530.389373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.389373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.007302 (E_RNA) where: Base-Base interactions energy: -378.932 where: short stacking energy: -145.901 Base-Backbone interact. energy: -0.001 local terms energy: -152.074740 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.618 (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: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -415.827721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.827721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.419137 (E_RNA) where: Base-Base interactions energy: -302.330 where: short stacking energy: -100.216 Base-Backbone interact. energy: -0.133 local terms energy: -116.956584 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -437.293267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.293267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.694144 (E_RNA) where: Base-Base interactions energy: -327.348 where: short stacking energy: -121.816 Base-Backbone interact. energy: 0.637 local terms energy: -113.983211 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -573.660745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.660745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084382 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.001 local terms energy: -167.705992 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.658 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: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -566.080483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.080483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766726 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.002 local terms energy: -157.347477 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.865 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: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -558.203923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498451 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -147.826 Base-Backbone interact. energy: -0.001 local terms energy: -163.428807 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -51.267 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: 408 Temperature: 1.050000 Total energy: -542.474745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.474745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.811576 (E_RNA) where: Base-Base interactions energy: -389.695 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.015 local terms energy: -153.101790 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.918 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: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -550.678614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.678614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.222277 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -153.634 Base-Backbone interact. energy: 0.283 local terms energy: -155.274090 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -532.823831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.823831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.426334 (E_RNA) where: Base-Base interactions energy: -387.098 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.156 local terms energy: -146.172277 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -527.481155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.481155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.961014 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -153.742 Base-Backbone interact. energy: -0.001 local terms energy: -134.723152 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -524.651244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.651244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.354148 (E_RNA) where: Base-Base interactions energy: -382.110 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.001 local terms energy: -143.243510 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -459.804166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.804166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.633957 (E_RNA) where: Base-Base interactions energy: -329.116 where: short stacking energy: -111.863 Base-Backbone interact. energy: 0.786 local terms energy: -134.304001 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -387.697218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.697218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.225882 (E_RNA) where: Base-Base interactions energy: -282.096 where: short stacking energy: -103.955 Base-Backbone interact. energy: -0.056 local terms energy: -119.073387 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 13.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -569.456648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.456648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806895 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.002 local terms energy: -162.801167 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -52.213 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -565.668617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.668617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147152 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.004 local terms energy: -168.768439 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -50.835 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: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -569.941754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.941754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164848 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.002 local terms energy: -161.093430 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.420 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -551.727913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.727913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.090486 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.003 local terms energy: -155.118555 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -50.676 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: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -543.885727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.547813 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.003 local terms energy: -150.592271 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -547.040712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.040712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.613948 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.281 local terms energy: -160.617555 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -49.769 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -531.269160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.269160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.636244 (E_RNA) where: Base-Base interactions energy: -382.251 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.007 local terms energy: -149.378239 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.542 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -492.597096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.597096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.303966 (E_RNA) where: Base-Base interactions energy: -364.195 where: short stacking energy: -133.551 Base-Backbone interact. energy: -0.015 local terms energy: -129.094002 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -466.705437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.705437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.313645 (E_RNA) where: Base-Base interactions energy: -344.942 where: short stacking energy: -126.592 Base-Backbone interact. energy: -1.303 local terms energy: -127.555043 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -391.609780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.609780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.417260 (E_RNA) where: Base-Base interactions energy: -295.903 where: short stacking energy: -108.440 Base-Backbone interact. energy: -0.452 local terms energy: -108.061477 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 12.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -573.295707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.295707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646822 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.001 local terms energy: -167.440279 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -50.293 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: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -565.569840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.123141 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -153.994 Base-Backbone interact. energy: 0.765 local terms energy: -157.274883 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -51.163 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: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -556.530329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.530329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.707445 (E_RNA) where: Base-Base interactions energy: -396.779 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.122 local terms energy: -159.806247 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -50.577 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: 410 Temperature: 1.050000 Total energy: -554.577711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.577711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.446100 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.006 local terms energy: -159.523809 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -546.307153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.307153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618033 (E_RNA) where: Base-Base interactions energy: -385.343 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.042 local terms energy: -162.233003 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -543.787910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.127132 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.059 local terms energy: -156.705539 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.233 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: 410 Temperature: 1.200000 Total energy: -520.218622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.218622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.575609 (E_RNA) where: Base-Base interactions energy: -376.414 where: short stacking energy: -140.089 Base-Backbone interact. energy: -0.057 local terms energy: -144.104462 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -46.442 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: 410 Temperature: 1.250000 Total energy: -491.501537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.501537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119537 (E_RNA) where: Base-Base interactions energy: -359.331 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.398 local terms energy: -132.390419 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.618 (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: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -447.775539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.775539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.486621 (E_RNA) where: Base-Base interactions energy: -323.126 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.860 local terms energy: -127.353910 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -387.469784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.469784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.839312 (E_RNA) where: Base-Base interactions energy: -293.791 where: short stacking energy: -110.546 Base-Backbone interact. energy: -0.724 local terms energy: -103.323655 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 10.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -569.880107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.880107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159310 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.017 local terms energy: -163.897147 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -50.490 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -561.103989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.103989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.849540 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.000 local terms energy: -161.896529 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -52.869 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -557.103525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.103525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.385921 (E_RNA) where: Base-Base interactions energy: -393.034 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.010 local terms energy: -164.341279 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -52.101 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: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -556.009090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.009090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.256127 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -152.982 Base-Backbone interact. energy: -0.125 local terms energy: -160.912189 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -50.628 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: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -537.325141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.325141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.889890 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.005 local terms energy: -148.433143 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -552.571015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.571015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.016488 (E_RNA) where: Base-Base interactions energy: -393.733 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.052 local terms energy: -159.230955 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -50.479 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: 411 Temperature: 1.200000 Total energy: -519.095734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.095734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.001899 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.002 local terms energy: -141.907801 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -43.477 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -452.459019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.459019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.906618 (E_RNA) where: Base-Base interactions energy: -326.190 where: short stacking energy: -115.202 Base-Backbone interact. energy: 4.885 local terms energy: -132.989821 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -492.035937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.035937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.924823 (E_RNA) where: Base-Base interactions energy: -350.319 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.009 local terms energy: -142.597028 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -385.194436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.194436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.326336 (E_RNA) where: Base-Base interactions energy: -288.502 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.098 local terms energy: -104.726618 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -573.574848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.574848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197962 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.000 local terms energy: -165.167918 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.497 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -565.591374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.591374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223364 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.000 local terms energy: -156.790146 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.747 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: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -561.377607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.377607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.696264 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.048 local terms energy: -162.343474 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -51.081 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -552.936918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.936918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.529477 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.001 local terms energy: -153.325565 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.382 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -544.312416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.386170 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.576 local terms energy: -144.336839 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -541.250460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.337266 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.001 local terms energy: -154.153564 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -45.656 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -523.461440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.461440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.806440 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -149.334 Base-Backbone interact. energy: -0.001 local terms energy: -139.839580 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -49.140 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -450.261548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.261548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.385573 (E_RNA) where: Base-Base interactions energy: -334.634 where: short stacking energy: -123.679 Base-Backbone interact. energy: 1.260 local terms energy: -123.724357 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -522.008940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184921 (E_RNA) where: Base-Base interactions energy: -382.614 where: short stacking energy: -137.571 Base-Backbone interact. energy: 0.818 local terms energy: -140.389177 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -390.607566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.607566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.549581 (E_RNA) where: Base-Base interactions energy: -285.892 where: short stacking energy: -85.492 Base-Backbone interact. energy: 1.437 local terms energy: -113.094854 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -567.947705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.956937 (E_RNA) where: Base-Base interactions energy: -412.917 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.002 local terms energy: -156.038516 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -52.286 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: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -565.165201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.243689 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.000 local terms energy: -159.141458 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -51.004 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -550.164407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.604460 (E_RNA) where: Base-Base interactions energy: -399.328 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.006 local terms energy: -151.270301 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -46.838 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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -548.024834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.024834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.711247 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.004 local terms energy: -149.787756 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.603 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: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -549.887917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.887917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.816613 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.001 local terms energy: -153.485902 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.025 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: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -538.960192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.960192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.775099 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -144.275 Base-Backbone interact. energy: -0.001 local terms energy: -151.832547 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -48.653 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -531.309152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.309152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.845829 (E_RNA) where: Base-Base interactions energy: -374.252 where: short stacking energy: -145.244 Base-Backbone interact. energy: -0.000 local terms energy: -157.593153 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.045 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -534.665233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.665233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.831139 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.003 local terms energy: -148.200091 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -48.871 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: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -448.469102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.469102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.900957 (E_RNA) where: Base-Base interactions energy: -331.864 where: short stacking energy: -117.218 Base-Backbone interact. energy: -0.159 local terms energy: -119.258412 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -369.306171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.306171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.827217 (E_RNA) where: Base-Base interactions energy: -270.206 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.608 local terms energy: -104.013079 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -573.504261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.132207 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.100 local terms energy: -163.340149 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.350 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -571.698492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.698492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012037 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.001 local terms energy: -167.549920 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -52.173 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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -555.614406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.614406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.887740 (E_RNA) where: Base-Base interactions energy: -398.445 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.001 local terms energy: -157.442409 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -47.266 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -544.601756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.077971 (E_RNA) where: Base-Base interactions energy: -392.066 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.002 local terms energy: -153.009099 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.443 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -552.607819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.607819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.357288 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.007 local terms energy: -157.439805 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -548.036248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.036248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.550560 (E_RNA) where: Base-Base interactions energy: -398.767 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.041 local terms energy: -149.741988 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -51.829 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: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -526.076025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.076025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.425761 (E_RNA) where: Base-Base interactions energy: -381.733 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.019 local terms energy: -144.673813 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -48.749 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: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -527.589451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.589451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.241101 (E_RNA) where: Base-Base interactions energy: -375.023 where: short stacking energy: -143.429 Base-Backbone interact. energy: -0.006 local terms energy: -153.211605 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.735 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: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -454.092932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.092932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.251880 (E_RNA) where: Base-Base interactions energy: -328.997 where: short stacking energy: -117.023 Base-Backbone interact. energy: 2.006 local terms energy: -129.260934 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -38.844 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: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -374.250351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.250351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.223945 (E_RNA) where: Base-Base interactions energy: -283.337 where: short stacking energy: -94.739 Base-Backbone interact. energy: 2.577 local terms energy: -100.463462 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -29.573 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -570.765212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.765212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.057056 (E_RNA) where: Base-Base interactions energy: -407.694 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.239 local terms energy: -163.123673 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.123 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -561.073223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.073223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628007 (E_RNA) where: Base-Base interactions energy: -395.776 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.041 local terms energy: -165.810979 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -50.555 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: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -554.636894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528509 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.220 local terms energy: -153.972537 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -48.933 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: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -545.861810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.861810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577370 (E_RNA) where: Base-Base interactions energy: -400.227 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.002 local terms energy: -146.347971 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.485 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: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -528.221284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.839204 (E_RNA) where: Base-Base interactions energy: -378.675 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.488 local terms energy: -149.676649 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -540.296485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.296485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.436894 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.003 local terms energy: -153.271451 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -543.480175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.480175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.001291 (E_RNA) where: Base-Base interactions energy: -385.850 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.000 local terms energy: -159.151146 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -52.238 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: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -536.584928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.584928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.174687 (E_RNA) where: Base-Base interactions energy: -388.056 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.005 local terms energy: -149.113513 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -48.489 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: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -473.811742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.811742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.878335 (E_RNA) where: Base-Base interactions energy: -342.129 where: short stacking energy: -125.202 Base-Backbone interact. energy: 1.008 local terms energy: -134.757790 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -372.871448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.871448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.007620 (E_RNA) where: Base-Base interactions energy: -270.697 where: short stacking energy: -90.393 Base-Backbone interact. energy: 0.065 local terms energy: -111.375296 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 9.136 (S_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: 416 Temperature: 0.900000 Total energy: -566.935723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.935723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.318259 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.001 local terms energy: -172.124952 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.686 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -566.638128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.017703 (E_RNA) where: Base-Base interactions energy: -407.011 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.001 local terms energy: -160.005316 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -49.769 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: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -553.517692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.517692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.041295 (E_RNA) where: Base-Base interactions energy: -397.388 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.001 local terms energy: -156.652813 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -48.728 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -545.099061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515668 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.023 local terms energy: -153.355514 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -544.797923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.797923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.948295 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.008 local terms energy: -149.470482 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -534.697676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.697676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.166513 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.004 local terms energy: -140.988525 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -47.673 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: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -533.450453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.450453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.007723 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.001 local terms energy: -136.661802 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -46.660 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: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -521.211951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.211951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.717960 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.007 local terms energy: -131.321070 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -44.498 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: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -446.699075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.699075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.485048 (E_RNA) where: Base-Base interactions energy: -326.583 where: short stacking energy: -113.266 Base-Backbone interact. energy: -0.125 local terms energy: -121.776929 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -377.123867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.123867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.842107 (E_RNA) where: Base-Base interactions energy: -264.850 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.629 local terms energy: -122.363606 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 10.718 (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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -574.678049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.678049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.986272 (E_RNA) where: Base-Base interactions energy: -406.417 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.000 local terms energy: -168.568620 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -51.500 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -552.399461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.399461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.968268 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.001 local terms energy: -151.526001 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -46.002 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: 417 Temperature: 1.000000 Total energy: -556.547715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.547715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.768745 (E_RNA) where: Base-Base interactions energy: -400.632 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.212 local terms energy: -155.924611 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.657 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -551.231256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.428126 (E_RNA) where: Base-Base interactions energy: -395.689 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.242 local terms energy: -155.497416 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -49.247 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -547.621998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.621998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.092889 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.008 local terms energy: -155.189823 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -538.773209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.773209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.299756 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.211 local terms energy: -151.814610 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -49.718 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: 417 Temperature: 1.200000 Total energy: -526.196693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.196693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.401288 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.002 local terms energy: -138.263259 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.471 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: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -518.105285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.105285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.882870 (E_RNA) where: Base-Base interactions energy: -387.783 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.281 local terms energy: -130.818785 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.114 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -447.062732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.062732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.462146 (E_RNA) where: Base-Base interactions energy: -326.415 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.132 local terms energy: -121.915531 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -396.383818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.383818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.068910 (E_RNA) where: Base-Base interactions energy: -281.648 where: short stacking energy: -91.514 Base-Backbone interact. energy: -0.039 local terms energy: -117.381528 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 2.685 (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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -565.045369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.045369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990028 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.001 local terms energy: -163.469722 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.039 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: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -556.860600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.860600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.094678 (E_RNA) where: Base-Base interactions energy: -399.837 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.001 local terms energy: -157.256456 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.290 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -555.770544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.770544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.168026 (E_RNA) where: Base-Base interactions energy: -397.053 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.043 local terms energy: -159.071687 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -52.083 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: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -554.204655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.204655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.904200 (E_RNA) where: Base-Base interactions energy: -398.296 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.007 local terms energy: -156.601115 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -550.178116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.178116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289443 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.002 local terms energy: -150.585906 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.621 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: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -540.258291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.258291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.101480 (E_RNA) where: Base-Base interactions energy: -392.419 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.000 local terms energy: -149.439375 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -520.595295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.595295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.957501 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.004 local terms energy: -133.113386 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -47.024 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -505.346231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.346231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.916126 (E_RNA) where: Base-Base interactions energy: -369.653 where: short stacking energy: -134.319 Base-Backbone interact. energy: -0.009 local terms energy: -136.253568 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.309 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: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -458.882697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.882697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.863317 (E_RNA) where: Base-Base interactions energy: -329.695 where: short stacking energy: -116.306 Base-Backbone interact. energy: -1.827 local terms energy: -128.341238 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -37.079 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -419.342996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.342996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.680242 (E_RNA) where: Base-Base interactions energy: -304.706 where: short stacking energy: -115.560 Base-Backbone interact. energy: 0.653 local terms energy: -120.627874 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 5.337 (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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -557.076120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.076120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228807 (E_RNA) where: Base-Base interactions energy: -400.660 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.004 local terms energy: -156.565580 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -47.930 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -558.678993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.678993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007856 (E_RNA) where: Base-Base interactions energy: -398.881 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.000 local terms energy: -160.126132 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -52.187 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: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -554.373943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.947140 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.017 local terms energy: -162.502468 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.186 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -556.387521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.874182 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.006 local terms energy: -153.408272 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.006 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: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -546.305524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.305524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.563988 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.576 local terms energy: -161.160529 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -522.535211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.938338 (E_RNA) where: Base-Base interactions energy: -388.657 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.074 local terms energy: -134.207435 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -533.548921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.548921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.435507 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.000 local terms energy: -145.417854 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -517.162724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.162724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.597727 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -139.562 Base-Backbone interact. energy: -0.030 local terms energy: -149.796141 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -49.367 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: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -449.946195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.946195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.105610 (E_RNA) where: Base-Base interactions energy: -336.087 where: short stacking energy: -116.945 Base-Backbone interact. energy: 0.067 local terms energy: -116.085289 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -38.007 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: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -446.356517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.356517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.546126 (E_RNA) where: Base-Base interactions energy: -322.649 where: short stacking energy: -119.798 Base-Backbone interact. energy: 0.130 local terms energy: -127.027044 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -35.406 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: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -557.820008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002285 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.002 local terms energy: -155.903115 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.723 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: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -567.887044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.887044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.197472 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.003 local terms energy: -163.753554 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -51.328 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: 420 Temperature: 1.000000 Total energy: -557.985869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.985869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.565589 (E_RNA) where: Base-Base interactions energy: -396.636 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.247 local terms energy: -161.683055 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.552 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -551.898191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.898191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162587 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.001 local terms energy: -154.499511 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -51.418 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -539.674459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.674459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.972716 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.001 local terms energy: -145.629887 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -47.254 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: 420 Temperature: 1.150000 Total energy: -537.510042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.510042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.706993 (E_RNA) where: Base-Base interactions energy: -387.551 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.003 local terms energy: -151.152651 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -51.441 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -524.894040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.894040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.621692 (E_RNA) where: Base-Base interactions energy: -375.609 where: short stacking energy: -138.093 Base-Backbone interact. energy: -0.587 local terms energy: -150.459812 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -529.976342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.976342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.385231 (E_RNA) where: Base-Base interactions energy: -381.283 where: short stacking energy: -142.832 Base-Backbone interact. energy: -0.337 local terms energy: -148.764883 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -435.411251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.411251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.672275 (E_RNA) where: Base-Base interactions energy: -303.923 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.128 local terms energy: -133.620617 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 2.261 (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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -450.548903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.548903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.816851 (E_RNA) where: Base-Base interactions energy: -332.159 where: short stacking energy: -117.806 Base-Backbone interact. energy: 3.692 local terms energy: -125.350542 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -568.283297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.537336 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.017 local terms energy: -164.113839 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.434 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -564.757418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.757418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220843 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.000 local terms energy: -171.076727 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -556.224835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.574270 (E_RNA) where: Base-Base interactions energy: -400.848 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.236 local terms energy: -155.490023 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -51.837 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: 421 Temperature: 1.050000 Total energy: -554.377303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638621 (E_RNA) where: Base-Base interactions energy: -402.159 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.001 local terms energy: -152.478605 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.912 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: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -541.454852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.454852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.972320 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -146.527 Base-Backbone interact. energy: -0.002 local terms energy: -155.719426 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.333 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: 421 Temperature: 1.150000 Total energy: -533.279249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.279249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.190064 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.412 local terms energy: -155.880194 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -540.788402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.788402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.225468 (E_RNA) where: Base-Base interactions energy: -390.767 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.003 local terms energy: -150.455903 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.643 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -523.040635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.040635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.784663 (E_RNA) where: Base-Base interactions energy: -374.627 where: short stacking energy: -142.455 Base-Backbone interact. energy: -0.001 local terms energy: -149.156677 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -470.161074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.161074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.905613 (E_RNA) where: Base-Base interactions energy: -349.980 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.638 local terms energy: -120.634308 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -465.033884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.033884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.626085 (E_RNA) where: Base-Base interactions energy: -346.907 where: short stacking energy: -127.317 Base-Backbone interact. energy: 7.992 local terms energy: -126.711165 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -39.109 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -572.628645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810750 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.588 local terms energy: -163.639597 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.182 (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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -565.000993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.000993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122002 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.005 local terms energy: -159.495531 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.357 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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -561.172133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.172133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.945738 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.004 local terms energy: -164.854300 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.466 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: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -548.939822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.939822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.137836 (E_RNA) where: Base-Base interactions energy: -385.612 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.005 local terms energy: -163.520908 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.236 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -538.399614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.399614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.344954 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.012 local terms energy: -141.960398 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -538.683532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.683532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.033000 (E_RNA) where: Base-Base interactions energy: -388.415 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.002 local terms energy: -150.616307 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -48.863 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: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -530.637927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.637927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.493378 (E_RNA) where: Base-Base interactions energy: -381.478 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.011 local terms energy: -150.004836 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.255 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: 422 Temperature: 1.250000 Total energy: -526.625526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.625526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.621675 (E_RNA) where: Base-Base interactions energy: -382.420 where: short stacking energy: -146.523 Base-Backbone interact. energy: -0.007 local terms energy: -145.195056 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -464.684720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.684720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.598516 (E_RNA) where: Base-Base interactions energy: -335.197 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.468 local terms energy: -130.933145 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -37.038 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -447.857199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.857199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.437231 (E_RNA) where: Base-Base interactions energy: -324.970 where: short stacking energy: -112.790 Base-Backbone interact. energy: 7.772 local terms energy: -132.238541 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -566.895065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.895065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412616 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.241 local terms energy: -165.727592 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -563.515960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.515960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.889471 (E_RNA) where: Base-Base interactions energy: -405.410 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.008 local terms energy: -159.171892 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -558.769447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880320 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.125 local terms energy: -150.618378 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -50.188 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: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -550.208205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.208205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.661372 (E_RNA) where: Base-Base interactions energy: -403.851 where: short stacking energy: -153.687 Base-Backbone interact. energy: 0.068 local terms energy: -146.878169 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.752 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -546.104022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.104022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.361216 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.123 local terms energy: -153.023969 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.137 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: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -538.970189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.970189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.150017 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.000 local terms energy: -149.682623 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.039 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -524.569868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.569868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.153314 (E_RNA) where: Base-Base interactions energy: -373.198 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.041 local terms energy: -151.913784 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -48.386 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: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -524.612963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.612963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.579244 (E_RNA) where: Base-Base interactions energy: -386.769 where: short stacking energy: -149.026 Base-Backbone interact. energy: 0.867 local terms energy: -139.677433 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -449.199761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.199761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.340736 (E_RNA) where: Base-Base interactions energy: -310.477 where: short stacking energy: -111.708 Base-Backbone interact. energy: 0.252 local terms energy: -141.116010 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -439.501464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.501464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.909337 (E_RNA) where: Base-Base interactions energy: -315.055 where: short stacking energy: -111.505 Base-Backbone interact. energy: 3.445 local terms energy: -129.298896 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -574.709241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.709241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010614 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.001 local terms energy: -161.625638 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -52.093 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -573.084652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.084652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450559 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.004 local terms energy: -168.414864 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -52.093 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: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -556.974090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.974090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751363 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.025 local terms energy: -158.430709 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -51.055 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -556.686139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.686139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828763 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.001 local terms energy: -158.680273 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.838 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -544.303565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.382417 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.002 local terms energy: -141.274597 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -537.300324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.300324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.335776 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.125 local terms energy: -144.253281 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -534.483082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.483082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.802783 (E_RNA) where: Base-Base interactions energy: -390.497 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.002 local terms energy: -144.303963 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -525.834096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.834096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.283888 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.002 local terms energy: -154.656358 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -48.264 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -471.025460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.025460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.920795 (E_RNA) where: Base-Base interactions energy: -341.740 where: short stacking energy: -116.740 Base-Backbone interact. energy: 2.272 local terms energy: -134.452855 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -438.045696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.045696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.873472 (E_RNA) where: Base-Base interactions energy: -335.774 where: short stacking energy: -127.340 Base-Backbone interact. energy: 0.322 local terms energy: -107.421441 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -577.083363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.083363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464966 (E_RNA) where: Base-Base interactions energy: -409.941 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.001 local terms energy: -167.523828 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -53.003 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: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -562.047259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.047259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.406002 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.003 local terms energy: -164.695958 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -549.840440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.840440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.323696 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.005 local terms energy: -150.087188 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.504 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: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -551.312084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.331188 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.001 local terms energy: -161.151483 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -529.565798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.565798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.875653 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.005 local terms energy: -129.505837 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -49.933 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: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -549.124195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.124195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.406029 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.145 local terms energy: -162.504821 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -533.846435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.846435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943392 (E_RNA) where: Base-Base interactions energy: -375.376 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.284 local terms energy: -158.282906 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -48.520 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: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -513.764936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.764936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.290038 (E_RNA) where: Base-Base interactions energy: -367.891 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.001 local terms energy: -146.398319 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -46.967 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: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -459.183591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.183591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.506137 (E_RNA) where: Base-Base interactions energy: -343.246 where: short stacking energy: -123.084 Base-Backbone interact. energy: -0.262 local terms energy: -121.998320 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -38.092 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: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -442.904759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.904759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.610119 (E_RNA) where: Base-Base interactions energy: -323.207 where: short stacking energy: -109.588 Base-Backbone interact. energy: -0.701 local terms energy: -122.702267 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -570.993082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.993082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203794 (E_RNA) where: Base-Base interactions energy: -413.302 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.002 local terms energy: -157.900193 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -51.144 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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -567.610960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.610960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.011986 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.005 local terms energy: -156.246089 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.274 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -555.785912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.785912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285587 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.244 local terms energy: -157.405906 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -51.915 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -557.657974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.657974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002567 (E_RNA) where: Base-Base interactions energy: -392.618 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.470 local terms energy: -164.914282 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -52.235 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: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -547.501540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.501540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.258904 (E_RNA) where: Base-Base interactions energy: -390.807 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.123 local terms energy: -157.329092 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -529.975502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.975502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.093027 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.156 local terms energy: -139.114999 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -518.636403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.636403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.017916 (E_RNA) where: Base-Base interactions energy: -378.942 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.003 local terms energy: -140.073532 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -524.929910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.929910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.278999 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.002 local terms energy: -143.919715 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -47.499 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -457.470473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.470473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.875266 (E_RNA) where: Base-Base interactions energy: -333.215 where: short stacking energy: -120.046 Base-Backbone interact. energy: -2.016 local terms energy: -128.644013 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 6.405 (S_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: 426 Temperature: 1.350000 Total energy: -442.526129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.526129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.963008 (E_RNA) where: Base-Base interactions energy: -345.024 where: short stacking energy: -119.595 Base-Backbone interact. energy: 3.909 local terms energy: -104.848223 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -567.258363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.442579 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.002 local terms energy: -164.792870 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.082 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: 427 Temperature: 0.950000 Total energy: -557.175559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.175559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.222961 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.002 local terms energy: -148.062625 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -549.311392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.311392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931622 (E_RNA) where: Base-Base interactions energy: -401.269 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.055 local terms energy: -148.608274 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.531 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -545.847996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.847996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.144967 (E_RNA) where: Base-Base interactions energy: -395.077 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.008 local terms energy: -151.060508 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -544.883874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.178627 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.239 local terms energy: -154.250809 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -47.889 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -532.646825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.646825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.049024 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.002 local terms energy: -140.257742 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -49.586 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: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -521.080012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.080012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.154107 (E_RNA) where: Base-Base interactions energy: -378.731 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.001 local terms energy: -143.421427 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -529.272319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.272319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.949408 (E_RNA) where: Base-Base interactions energy: -391.286 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.042 local terms energy: -139.621321 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -448.339833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.339833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.932429 (E_RNA) where: Base-Base interactions energy: -332.973 where: short stacking energy: -124.535 Base-Backbone interact. energy: -0.403 local terms energy: -116.556256 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -453.989487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.989487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.822143 (E_RNA) where: Base-Base interactions energy: -327.427 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.764 local terms energy: -129.630800 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -567.459689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.723168 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.003 local terms energy: -160.968278 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.153 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: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -560.784126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.784126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915537 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.002 local terms energy: -154.732266 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.394 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: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -556.930642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.930642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.120552 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.044 local terms energy: -153.792016 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -51.144 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: 428 Temperature: 1.050000 Total energy: -549.792132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.792132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.472072 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.001 local terms energy: -149.263980 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.214 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: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -534.863203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.863203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.064228 (E_RNA) where: Base-Base interactions energy: -386.271 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.002 local terms energy: -148.791177 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.169 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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -531.225010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.225010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.999277 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.015 local terms energy: -141.483122 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -51.329 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: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -522.451833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.451833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.798848 (E_RNA) where: Base-Base interactions energy: -377.942 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.002 local terms energy: -144.854839 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -45.114 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -521.541208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.541208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.785229 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.005 local terms energy: -138.451183 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -46.634 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -459.719563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.719563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.674715 (E_RNA) where: Base-Base interactions energy: -348.287 where: short stacking energy: -128.204 Base-Backbone interact. energy: 0.935 local terms energy: -116.322133 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -450.146436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.146436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.085276 (E_RNA) where: Base-Base interactions energy: -336.265 where: short stacking energy: -115.914 Base-Backbone interact. energy: -0.561 local terms energy: -114.259419 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -36.861 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -575.231819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017730 (E_RNA) where: Base-Base interactions energy: -408.975 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.000 local terms energy: -167.041922 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.465 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -577.575288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.575288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.753508 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.001 local terms energy: -165.955855 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.085 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -559.765113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.765113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.086991 (E_RNA) where: Base-Base interactions energy: -408.826 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.001 local terms energy: -151.260672 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.445 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -544.940668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.940668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.427553 (E_RNA) where: Base-Base interactions energy: -391.298 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.000 local terms energy: -154.129349 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.742 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: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -553.659693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.659693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984094 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.046 local terms energy: -156.917504 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.587 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: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -530.811436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.811436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.483107 (E_RNA) where: Base-Base interactions energy: -385.005 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.001 local terms energy: -146.476453 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -530.549102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.549102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.794759 (E_RNA) where: Base-Base interactions energy: -387.896 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.001 local terms energy: -142.896965 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.429 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: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -521.602393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.602393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.038343 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -143.663 Base-Backbone interact. energy: -0.575 local terms energy: -135.737152 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -454.288382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.288382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.966613 (E_RNA) where: Base-Base interactions energy: -338.841 where: short stacking energy: -126.179 Base-Backbone interact. energy: -1.451 local terms energy: -118.675367 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -41.012 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -472.092693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.092693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589248 (E_RNA) where: Base-Base interactions energy: -342.496 where: short stacking energy: -120.025 Base-Backbone interact. energy: 1.932 local terms energy: -133.025976 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -569.897742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.897742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.176193 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.002 local terms energy: -171.188851 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -560.931211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.931211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.993005 (E_RNA) where: Base-Base interactions energy: -409.826 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.001 local terms energy: -151.166619 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.913 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: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -554.039417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.039417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.193812 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.001 local terms energy: -145.177559 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -46.245 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -550.556637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.556637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809421 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.034 local terms energy: -159.887098 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.167 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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -536.590192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.590192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.775427 (E_RNA) where: Base-Base interactions energy: -391.749 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.001 local terms energy: -145.026314 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -49.894 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -534.547230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.547230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.770317 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.001 local terms energy: -156.135587 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -523.403885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.403885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.439541 (E_RNA) where: Base-Base interactions energy: -382.387 where: short stacking energy: -141.342 Base-Backbone interact. energy: -0.007 local terms energy: -143.517702 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -527.705932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.705932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.165561 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.003 local terms energy: -146.944494 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -467.144157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.144157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.209563 (E_RNA) where: Base-Base interactions energy: -345.598 where: short stacking energy: -126.451 Base-Backbone interact. energy: 0.642 local terms energy: -125.252723 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -450.723906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.723906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.751761 (E_RNA) where: Base-Base interactions energy: -333.037 where: short stacking energy: -116.537 Base-Backbone interact. energy: 1.755 local terms energy: -120.469824 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -573.698109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.698109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.920934 (E_RNA) where: Base-Base interactions energy: -404.766 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.001 local terms energy: -169.153907 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -52.499 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -559.177481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.177481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565340 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.005 local terms energy: -157.350171 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -564.907614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.907614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.463875 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.009 local terms energy: -167.705712 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -50.670 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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -547.141390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.141390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.519929 (E_RNA) where: Base-Base interactions energy: -392.592 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.001 local terms energy: -154.927563 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.202 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: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -541.186755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.186755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.562876 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.016 local terms energy: -152.570216 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -534.016620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.016620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.466348 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -145.453 Base-Backbone interact. energy: 0.180 local terms energy: -150.896818 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.638 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: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -527.648461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.292098 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.303 local terms energy: -132.065381 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -47.465 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -520.383567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.383567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.785818 (E_RNA) where: Base-Base interactions energy: -394.759 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.009 local terms energy: -126.018159 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -46.912 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -431.492531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.492531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.329620 (E_RNA) where: Base-Base interactions energy: -326.720 where: short stacking energy: -112.467 Base-Backbone interact. energy: 1.838 local terms energy: -109.447281 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -442.077739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.077739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.730543 (E_RNA) where: Base-Base interactions energy: -313.302 where: short stacking energy: -114.319 Base-Backbone interact. energy: -1.000 local terms energy: -132.428891 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -556.369502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.369502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.965516 (E_RNA) where: Base-Base interactions energy: -409.551 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.003 local terms energy: -148.682204 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -566.992891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.992891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.211886 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.000 local terms energy: -169.561050 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -52.208 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: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -561.088896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.333947 (E_RNA) where: Base-Base interactions energy: -401.017 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.004 local terms energy: -160.313078 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.268 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: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -553.691465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.691465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.426983 (E_RNA) where: Base-Base interactions energy: -403.091 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.003 local terms energy: -151.333231 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -543.497071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.497071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.100091 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.000 local terms energy: -151.980108 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -544.006940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.006940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.765309 (E_RNA) where: Base-Base interactions energy: -395.144 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.004 local terms energy: -149.617329 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -49.203 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: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -523.581907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.581907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.862810 (E_RNA) where: Base-Base interactions energy: -380.306 where: short stacking energy: -140.953 Base-Backbone interact. energy: -0.007 local terms energy: -143.549100 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -47.643 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -517.216658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.216658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.859371 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.055 local terms energy: -136.918769 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -455.924896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.924896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.361385 (E_RNA) where: Base-Base interactions energy: -322.845 where: short stacking energy: -110.653 Base-Backbone interact. energy: -0.578 local terms energy: -133.938241 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -33.316 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -447.919240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.919240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.855936 (E_RNA) where: Base-Base interactions energy: -325.242 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.023 local terms energy: -128.591003 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -567.858123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.858123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.196382 (E_RNA) where: Base-Base interactions energy: -409.976 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.001 local terms energy: -158.478456 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -565.178938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.178938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.576010 (E_RNA) where: Base-Base interactions energy: -390.476 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.000 local terms energy: -175.099687 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -50.604 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -556.650163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.650163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046359 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.123 local terms energy: -153.098132 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -52.669 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -542.839163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070577 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -137.706 Base-Backbone interact. energy: -0.001 local terms energy: -152.144914 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -44.779 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: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -553.984348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.984348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.210653 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.001 local terms energy: -157.155404 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -50.464 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -538.529836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.529836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.940905 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.242 local terms energy: -151.012869 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -48.340 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: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -535.507282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.986583 (E_RNA) where: Base-Base interactions energy: -383.970 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.593 local terms energy: -151.423589 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -526.800130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.911242 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -153.953 Base-Backbone interact. energy: 2.617 local terms energy: -145.044826 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -482.925663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.925663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.663221 (E_RNA) where: Base-Base interactions energy: -351.054 where: short stacking energy: -124.987 Base-Backbone interact. energy: 5.464 local terms energy: -138.073489 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -38.299 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: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -454.950675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.950675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.814177 (E_RNA) where: Base-Base interactions energy: -332.369 where: short stacking energy: -119.705 Base-Backbone interact. energy: -0.107 local terms energy: -126.338210 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -569.864383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.975557 (E_RNA) where: Base-Base interactions energy: -404.682 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.000 local terms energy: -165.293584 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -50.760 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -559.375465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.375465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.846366 (E_RNA) where: Base-Base interactions energy: -402.858 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.005 local terms energy: -156.982754 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.242 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: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -560.584760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.748411 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.009 local terms energy: -155.838004 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.570 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -538.389028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.389028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.568766 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.391 local terms energy: -143.811223 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -47.558 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -544.694961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.694961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.191743 (E_RNA) where: Base-Base interactions energy: -391.565 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.001 local terms energy: -153.625676 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.455 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -533.977453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.977453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.113628 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.056 local terms energy: -149.877549 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -48.435 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -529.098854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.611443 (E_RNA) where: Base-Base interactions energy: -378.537 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.002 local terms energy: -154.582111 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -518.866839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.866839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.903032 (E_RNA) where: Base-Base interactions energy: -377.853 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.006 local terms energy: -142.044082 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -454.695446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.695446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.956466 (E_RNA) where: Base-Base interactions energy: -325.424 where: short stacking energy: -119.550 Base-Backbone interact. energy: 0.738 local terms energy: -132.270370 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 2.261 (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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -460.008812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.008812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.772269 (E_RNA) where: Base-Base interactions energy: -349.945 where: short stacking energy: -126.046 Base-Backbone interact. energy: 1.417 local terms energy: -118.244572 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 6.763 (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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -569.476925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508624 (E_RNA) where: Base-Base interactions energy: -412.030 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.000 local terms energy: -157.478280 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.412 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -559.622519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776589 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.002 local terms energy: -157.012872 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -563.759126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.759126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.273340 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.004 local terms energy: -174.323558 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.155 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -542.235282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.235282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.481443 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.001 local terms energy: -140.835033 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.980 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: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -539.002309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.002309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.462825 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.001 local terms energy: -144.731333 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -47.068 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -532.224415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.224415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.695996 (E_RNA) where: Base-Base interactions energy: -388.783 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.524 local terms energy: -143.388632 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -524.258713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.258713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825071 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.012 local terms energy: -150.985128 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -514.876878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.876878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.165578 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.023 local terms energy: -141.147514 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -436.520522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.520522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.738816 (E_RNA) where: Base-Base interactions energy: -310.905 where: short stacking energy: -104.205 Base-Backbone interact. energy: -0.623 local terms energy: -130.210524 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -463.402389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.402389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.830807 (E_RNA) where: Base-Base interactions energy: -341.584 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.626 local terms energy: -122.620826 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -570.893815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.893815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.396112 (E_RNA) where: Base-Base interactions energy: -405.793 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.127 local terms energy: -165.476549 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -52.732 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: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -558.675832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.675832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.915672 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.002 local terms energy: -159.527762 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -549.812984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.812984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088865 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.001 local terms energy: -155.668366 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -547.407857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.407857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.576653 (E_RNA) where: Base-Base interactions energy: -389.002 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.001 local terms energy: -158.574160 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -47.685 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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -538.023932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.023932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.207581 (E_RNA) where: Base-Base interactions energy: -399.823 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.002 local terms energy: -138.383401 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -47.388 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: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -532.338010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.338010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.137786 (E_RNA) where: Base-Base interactions energy: -381.049 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.144 local terms energy: -151.944326 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -50.081 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -519.557795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.557795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.744679 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.059 local terms energy: -145.462645 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -512.482022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.482022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.950071 (E_RNA) where: Base-Base interactions energy: -376.404 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.100 local terms energy: -136.889163 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -472.346291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.346291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.249185 (E_RNA) where: Base-Base interactions energy: -361.472 where: short stacking energy: -132.444 Base-Backbone interact. energy: 0.449 local terms energy: -114.225899 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -448.215162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.215162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.295335 (E_RNA) where: Base-Base interactions energy: -330.258 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.684 local terms energy: -120.352685 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -569.167656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.398493 (E_RNA) where: Base-Base interactions energy: -409.808 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.005 local terms energy: -159.585592 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.449 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: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -558.569775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794715 (E_RNA) where: Base-Base interactions energy: -401.677 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.000 local terms energy: -157.116916 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.549 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: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -553.916577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.916577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.317916 (E_RNA) where: Base-Base interactions energy: -396.835 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.215 local terms energy: -157.267594 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.584 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: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -552.097878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.097878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.288053 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.000 local terms energy: -151.116354 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.643 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -534.628532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.628532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.158474 (E_RNA) where: Base-Base interactions energy: -379.555 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.245 local terms energy: -155.358309 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -47.041 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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -536.889851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.889851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.865206 (E_RNA) where: Base-Base interactions energy: -388.595 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.284 local terms energy: -148.985362 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.155 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: 437 Temperature: 1.200000 Total energy: -527.370196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.370196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.505367 (E_RNA) where: Base-Base interactions energy: -372.132 where: short stacking energy: -137.765 Base-Backbone interact. energy: -0.001 local terms energy: -155.372851 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.133 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -476.102900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.102900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.036886 (E_RNA) where: Base-Base interactions energy: -345.220 where: short stacking energy: -127.261 Base-Backbone interact. energy: -0.786 local terms energy: -132.030963 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -500.644167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.644167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.908675 (E_RNA) where: Base-Base interactions energy: -361.251 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.006 local terms energy: -141.164107 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -428.108058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.108058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.161739 (E_RNA) where: Base-Base interactions energy: -325.454 where: short stacking energy: -116.803 Base-Backbone interact. energy: 0.902 local terms energy: -108.609608 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 5.054 (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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -571.102182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.390489 (E_RNA) where: Base-Base interactions energy: -409.901 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.016 local terms energy: -161.473201 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.925 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -567.362789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.362789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.929176 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.017 local terms energy: -165.717690 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -51.988 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: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -556.815780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.815780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.853781 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.047 local terms energy: -159.248480 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.771 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -545.055894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.055894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.892292 (E_RNA) where: Base-Base interactions energy: -396.047 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.001 local terms energy: -149.844512 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -47.777 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: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -543.722215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.722215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.073433 (E_RNA) where: Base-Base interactions energy: -391.882 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.062 local terms energy: -152.129483 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -51.237 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: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -525.839868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.839868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.032118 (E_RNA) where: Base-Base interactions energy: -382.096 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.004 local terms energy: -143.931852 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -45.664 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: 438 Temperature: 1.200000 Total energy: -522.429101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.429101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741758 (E_RNA) where: Base-Base interactions energy: -381.659 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.001 local terms energy: -141.708492 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -470.776278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.776278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.340044 (E_RNA) where: Base-Base interactions energy: -340.903 where: short stacking energy: -120.115 Base-Backbone interact. energy: -0.954 local terms energy: -132.483344 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -513.434403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.434403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.971229 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.220 local terms energy: -140.597691 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -413.608016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.608016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.425882 (E_RNA) where: Base-Base interactions energy: -321.729 where: short stacking energy: -105.994 Base-Backbone interact. energy: -1.093 local terms energy: -92.603811 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -563.285156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.285156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524082 (E_RNA) where: Base-Base interactions energy: -414.618 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.001 local terms energy: -148.904607 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.470 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: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -566.843644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.063800 (E_RNA) where: Base-Base interactions energy: -399.231 where: short stacking energy: -149.857 Base-Backbone interact. energy: -0.002 local terms energy: -167.831591 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -51.850 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: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -569.586461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.027331 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.000 local terms energy: -167.788713 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -546.617356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.617356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.171127 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.003 local terms energy: -155.116705 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -48.700 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: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -536.114548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.114548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.522896 (E_RNA) where: Base-Base interactions energy: -387.202 where: short stacking energy: -145.512 Base-Backbone interact. energy: -0.012 local terms energy: -149.309369 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -49.046 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: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -535.658802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.904657 (E_RNA) where: Base-Base interactions energy: -401.356 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.002 local terms energy: -134.546467 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.099 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: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -533.315359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.315359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.558054 (E_RNA) where: Base-Base interactions energy: -375.811 where: short stacking energy: -139.181 Base-Backbone interact. energy: 0.433 local terms energy: -158.179263 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.221 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: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -517.307291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.307291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.321615 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.077 local terms energy: -139.018945 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -48.659 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: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -462.060792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.060792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.460277 (E_RNA) where: Base-Base interactions energy: -342.344 where: short stacking energy: -121.096 Base-Backbone interact. energy: 0.383 local terms energy: -123.498951 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -448.711077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.711077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.914059 (E_RNA) where: Base-Base interactions energy: -324.781 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.605 local terms energy: -128.528182 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -572.666189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.666189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.193454 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.041 local terms energy: -167.084256 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -50.697 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: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -557.220647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.590886 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.158 local terms energy: -153.537793 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.873 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -557.397865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724425 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -150.104 Base-Backbone interact. energy: -0.239 local terms energy: -159.108360 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.504 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: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -548.781848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.781848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.133249 (E_RNA) where: Base-Base interactions energy: -391.623 where: short stacking energy: -149.533 Base-Backbone interact. energy: -0.000 local terms energy: -157.586719 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -541.788030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.788030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.143047 (E_RNA) where: Base-Base interactions energy: -392.921 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.003 local terms energy: -150.248049 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -528.524374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.524374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295372 (E_RNA) where: Base-Base interactions energy: -385.324 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.032 local terms energy: -143.939725 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.569 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -534.435571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.435571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.110748 (E_RNA) where: Base-Base interactions energy: -388.426 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.075 local terms energy: -146.609344 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.997 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: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -528.685210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.685210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.148168 (E_RNA) where: Base-Base interactions energy: -386.904 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.005 local terms energy: -142.238694 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -46.718 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -467.363675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.363675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.691588 (E_RNA) where: Base-Base interactions energy: -335.441 where: short stacking energy: -115.621 Base-Backbone interact. energy: -0.423 local terms energy: -134.828375 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -37.018 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: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -394.822002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.822002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.067441 (E_RNA) where: Base-Base interactions energy: -303.704 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.278 local terms energy: -98.085419 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -574.862808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.862808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035227 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.000 local terms energy: -168.336739 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -52.709 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -553.737285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.737285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.877212 (E_RNA) where: Base-Base interactions energy: -396.254 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.061 local terms energy: -157.562908 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.078 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -557.005742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.005742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.299131 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.634 local terms energy: -159.235267 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -50.521 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -545.042748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.042748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.737987 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.851 local terms energy: -151.944681 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -50.541 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: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -536.401922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.401922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.757051 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -149.933 Base-Backbone interact. energy: -0.019 local terms energy: -142.461336 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -50.114 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: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -531.444218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.444218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.666596 (E_RNA) where: Base-Base interactions energy: -383.356 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.010 local terms energy: -148.301098 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -48.925 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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -533.363716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.363716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.673825 (E_RNA) where: Base-Base interactions energy: -380.905 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.001 local terms energy: -152.767981 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.471 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -539.296024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.296024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.491591 (E_RNA) where: Base-Base interactions energy: -390.125 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.157 local terms energy: -149.209852 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -46.897 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -470.371035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.371035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.899379 (E_RNA) where: Base-Base interactions energy: -342.323 where: short stacking energy: -119.933 Base-Backbone interact. energy: -1.750 local terms energy: -131.826420 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 5.528 (S_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: 441 Temperature: 1.350000 Total energy: -424.052802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.052802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.382930 (E_RNA) where: Base-Base interactions energy: -316.427 where: short stacking energy: -119.781 Base-Backbone interact. energy: 2.381 local terms energy: -117.336182 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -579.088550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223878 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.000 local terms energy: -164.991533 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.912 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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -561.780749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.780749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.909316 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.000 local terms energy: -175.249805 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -52.434 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: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -558.117395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.117395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487545 (E_RNA) where: Base-Base interactions energy: -407.555 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.003 local terms energy: -150.929670 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.294 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: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -552.393069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.393069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627045 (E_RNA) where: Base-Base interactions energy: -395.370 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.002 local terms energy: -158.254807 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -51.001 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: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -548.801168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.801168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377973 (E_RNA) where: Base-Base interactions energy: -394.377 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.011 local terms energy: -154.990146 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.459 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: 442 Temperature: 1.150000 Total energy: -535.098765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.098765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.353021 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.001 local terms energy: -145.200569 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.290 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -526.095886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.095886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.873329 (E_RNA) where: Base-Base interactions energy: -383.761 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.027 local terms energy: -143.085092 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -46.286 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: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -517.899170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.899170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.074484 (E_RNA) where: Base-Base interactions energy: -383.121 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.004 local terms energy: -135.442659 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -463.223568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.223568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.075263 (E_RNA) where: Base-Base interactions energy: -356.650 where: short stacking energy: -127.219 Base-Backbone interact. energy: 8.939 local terms energy: -119.364138 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -412.122528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.122528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.430281 (E_RNA) where: Base-Base interactions energy: -323.576 where: short stacking energy: -114.891 Base-Backbone interact. energy: 0.462 local terms energy: -95.316109 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -563.043275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.653448 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.001 local terms energy: -162.742650 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -561.827712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069178 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.021 local terms energy: -152.790779 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -47.444 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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -554.238886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.238886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.388724 (E_RNA) where: Base-Base interactions energy: -403.077 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.001 local terms energy: -152.766339 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -548.113919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.113919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977496 (E_RNA) where: Base-Base interactions energy: -392.025 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.240 local terms energy: -156.712714 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -539.343103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.343103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.567199 (E_RNA) where: Base-Base interactions energy: -388.605 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.002 local terms energy: -150.959499 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -46.894 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -539.034230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.861497 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.017 local terms energy: -156.288259 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -532.708239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.708239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.945644 (E_RNA) where: Base-Base interactions energy: -384.139 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.001 local terms energy: -148.806110 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -50.018 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: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -526.332889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.332889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.807080 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.001 local terms energy: -143.427142 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -49.900 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: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -465.227905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.227905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.399420 (E_RNA) where: Base-Base interactions energy: -355.041 where: short stacking energy: -128.068 Base-Backbone interact. energy: 0.137 local terms energy: -111.496019 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -446.281858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.281858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.347721 (E_RNA) where: Base-Base interactions energy: -322.818 where: short stacking energy: -124.022 Base-Backbone interact. energy: -0.646 local terms energy: -128.883886 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -571.431115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.431115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.076825 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.001 local terms energy: -167.856982 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.219 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: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -554.636099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.252549 (E_RNA) where: Base-Base interactions energy: -401.561 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.001 local terms energy: -153.690673 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -47.030 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: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -561.936834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.936834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.270091 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.001 local terms energy: -168.156421 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.448 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -553.851578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.851578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.206890 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.043 local terms energy: -155.671209 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -540.941357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.941357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.721057 (E_RNA) where: Base-Base interactions energy: -384.846 where: short stacking energy: -149.588 Base-Backbone interact. energy: -0.003 local terms energy: -156.871272 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -48.932 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: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -548.474280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.474280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.572352 (E_RNA) where: Base-Base interactions energy: -395.019 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.002 local terms energy: -153.551451 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.223 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: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -522.356767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.356767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.207352 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.487 local terms energy: -143.964027 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -511.215464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.215464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522785 (E_RNA) where: Base-Base interactions energy: -373.087 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.417 local terms energy: -138.018386 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -46.091 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: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -463.784859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.784859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.488851 (E_RNA) where: Base-Base interactions energy: -341.319 where: short stacking energy: -122.840 Base-Backbone interact. energy: 1.363 local terms energy: -127.533035 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -40.444 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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -401.493351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.493351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.259684 (E_RNA) where: Base-Base interactions energy: -307.300 where: short stacking energy: -94.751 Base-Backbone interact. energy: 5.829 local terms energy: -105.787851 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 5.766 (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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -573.421294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.555014 (E_RNA) where: Base-Base interactions energy: -405.301 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.122 local terms energy: -168.131723 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -52.666 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: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -553.730187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.730187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905361 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.005 local terms energy: -157.313847 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -48.122 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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -542.625036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.625036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700823 (E_RNA) where: Base-Base interactions energy: -400.873 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.006 local terms energy: -142.362742 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -558.046372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661290 (E_RNA) where: Base-Base interactions energy: -401.661 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.280 local terms energy: -156.894159 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -547.087443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.087443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.362202 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.002 local terms energy: -151.722156 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -48.750 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: 445 Temperature: 1.150000 Total energy: -533.654552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.654552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789775 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.006 local terms energy: -154.262727 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -48.656 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: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -531.136253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.136253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.718457 (E_RNA) where: Base-Base interactions energy: -384.423 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.004 local terms energy: -147.291230 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -52.041 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: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -518.466415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.466415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.410898 (E_RNA) where: Base-Base interactions energy: -373.716 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.001 local terms energy: -145.693577 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -462.292756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.292756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.525449 (E_RNA) where: Base-Base interactions energy: -333.048 where: short stacking energy: -113.447 Base-Backbone interact. energy: 2.002 local terms energy: -134.479578 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 3.233 (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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -416.742788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.742788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.271137 (E_RNA) where: Base-Base interactions energy: -306.518 where: short stacking energy: -105.165 Base-Backbone interact. energy: 2.009 local terms energy: -117.761862 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -569.476072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.747528 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.001 local terms energy: -160.999356 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.274 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: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -559.911467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.911467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355253 (E_RNA) where: Base-Base interactions energy: -405.816 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.001 local terms energy: -155.337605 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -561.221964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.221964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.308537 (E_RNA) where: Base-Base interactions energy: -400.486 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.000 local terms energy: -160.821798 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -548.650853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.650853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.174009 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.040 local terms energy: -154.145552 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -538.277271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.277271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.990693 (E_RNA) where: Base-Base interactions energy: -384.394 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.044 local terms energy: -154.552363 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -537.670895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.670895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.786369 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.089 local terms energy: -139.041004 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -537.824522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.228299 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.577 local terms energy: -144.419412 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -517.788918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.788918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.751932 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -141.362 Base-Backbone interact. energy: 0.768 local terms energy: -141.694318 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -419.297197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.297197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.772898 (E_RNA) where: Base-Base interactions energy: -313.058 where: short stacking energy: -113.095 Base-Backbone interact. energy: -1.434 local terms energy: -113.280532 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -421.940574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.940574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.905983 (E_RNA) where: Base-Base interactions energy: -312.772 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.708 local terms energy: -111.425830 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 2.965 (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: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -574.262250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662503 (E_RNA) where: Base-Base interactions energy: -410.570 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.001 local terms energy: -164.091231 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.354 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -566.702136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435609 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.001 local terms energy: -168.799736 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -555.379951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.379951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803939 (E_RNA) where: Base-Base interactions energy: -404.587 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.001 local terms energy: -151.945247 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -546.417188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.417188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.954695 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.035 local terms energy: -144.421938 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -47.861 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -542.383766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.383766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979549 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.002 local terms energy: -153.733973 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.295 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: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -546.544092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.544092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.036391 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.123 local terms energy: -150.005827 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -524.016769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.016769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.223913 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.002 local terms energy: -138.528561 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -533.261338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.261338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.671779 (E_RNA) where: Base-Base interactions energy: -379.548 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.575 local terms energy: -153.548675 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -46.017 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -407.452238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.452238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.720627 (E_RNA) where: Base-Base interactions energy: -303.964 where: short stacking energy: -107.724 Base-Backbone interact. energy: 4.764 local terms energy: -112.520430 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -30.731 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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -433.031181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.031181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.897774 (E_RNA) where: Base-Base interactions energy: -312.250 where: short stacking energy: -111.216 Base-Backbone interact. energy: 0.448 local terms energy: -122.095486 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -37.686 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -579.821794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.821794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976240 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.004 local terms energy: -166.799661 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.732 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: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -568.310934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.310934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.914016 (E_RNA) where: Base-Base interactions energy: -398.454 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.000 local terms energy: -170.774078 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -544.899776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.094277 (E_RNA) where: Base-Base interactions energy: -392.201 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.005 local terms energy: -152.888110 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.856 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: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -547.379982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.379982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.511746 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.000 local terms energy: -152.304025 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -557.294461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.294461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847160 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.009 local terms energy: -157.103052 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -48.954 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -535.413117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.413117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829924 (E_RNA) where: Base-Base interactions energy: -376.131 where: short stacking energy: -145.300 Base-Backbone interact. energy: -0.041 local terms energy: -159.658296 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -530.415588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.415588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.993372 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.008 local terms energy: -154.632846 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.614 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: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -524.793258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.793258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.609184 (E_RNA) where: Base-Base interactions energy: -380.377 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.050 local terms energy: -145.182178 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -439.515870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.515870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.507118 (E_RNA) where: Base-Base interactions energy: -308.360 where: short stacking energy: -111.811 Base-Backbone interact. energy: -1.326 local terms energy: -131.821604 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -399.663132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.663132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.651869 (E_RNA) where: Base-Base interactions energy: -296.915 where: short stacking energy: -106.660 Base-Backbone interact. energy: 1.076 local terms energy: -109.812686 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -568.480534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.480534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887167 (E_RNA) where: Base-Base interactions energy: -406.524 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.001 local terms energy: -162.362492 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -52.506 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: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -550.258072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.258072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.410376 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.001 local terms energy: -149.263487 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -560.619878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.619878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805311 (E_RNA) where: Base-Base interactions energy: -403.766 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.001 local terms energy: -157.393160 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -553.261075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.645347 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -150.223 Base-Backbone interact. energy: 0.230 local terms energy: -153.552515 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -49.001 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: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -543.159034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.159034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.693222 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -150.024 Base-Backbone interact. energy: -0.015 local terms energy: -149.544964 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -537.176930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.176930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.637765 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -151.182 Base-Backbone interact. energy: -0.003 local terms energy: -152.054349 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -49.695 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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -535.728087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.728087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894696 (E_RNA) where: Base-Base interactions energy: -390.500 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.034 local terms energy: -146.360568 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -524.103451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.264689 (E_RNA) where: Base-Base interactions energy: -377.234 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.002 local terms energy: -147.028792 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -46.879 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: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -458.805266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.805266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.384254 (E_RNA) where: Base-Base interactions energy: -334.514 where: short stacking energy: -126.504 Base-Backbone interact. energy: -0.414 local terms energy: -129.455740 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -372.867702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.867702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.468004 (E_RNA) where: Base-Base interactions energy: -276.035 where: short stacking energy: -94.139 Base-Backbone interact. energy: 0.264 local terms energy: -104.470888 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -570.259354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.259354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.570760 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.001 local terms energy: -161.104836 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -49.445 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: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -567.730170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.730170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.911907 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.125 local terms energy: -163.872413 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -51.093 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -561.137882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.137882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.552583 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.156 local terms energy: -162.475448 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -552.694878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.694878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.073926 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.001 local terms energy: -155.224789 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -553.237592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637154 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.001 local terms energy: -162.767881 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.102 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -543.523857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.523857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.934628 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -142.753 Base-Backbone interact. energy: -0.001 local terms energy: -158.785169 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.265 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: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -529.865192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.865192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.343479 (E_RNA) where: Base-Base interactions energy: -384.961 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.005 local terms energy: -145.377606 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -525.791795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.791795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.407203 (E_RNA) where: Base-Base interactions energy: -372.888 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.007 local terms energy: -153.511721 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.062 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: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -425.576208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.576208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.128725 (E_RNA) where: Base-Base interactions energy: -320.293 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.798 local terms energy: -107.037824 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -3.134 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 2.553 (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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -437.765770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.765770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.851889 (E_RNA) where: Base-Base interactions energy: -329.359 where: short stacking energy: -110.520 Base-Backbone interact. energy: -0.166 local terms energy: -124.327785 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 16.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -568.441799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945619 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.002 local terms energy: -163.509466 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -563.988696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.988696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.361003 (E_RNA) where: Base-Base interactions energy: -403.605 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.042 local terms energy: -160.795075 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -551.470791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.470791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.935607 (E_RNA) where: Base-Base interactions energy: -387.380 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.048 local terms energy: -164.507577 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -50.709 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: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -554.215632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.215632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.074633 (E_RNA) where: Base-Base interactions energy: -396.602 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.001 local terms energy: -158.471944 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -542.373184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.373184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202509 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.001 local terms energy: -147.991026 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -544.916428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.916428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.514017 (E_RNA) where: Base-Base interactions energy: -395.703 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.001 local terms energy: -149.809824 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -49.682 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: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -530.648457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.648457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.741247 (E_RNA) where: Base-Base interactions energy: -384.584 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.001 local terms energy: -147.155791 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -524.564706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.745292 (E_RNA) where: Base-Base interactions energy: -385.804 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.001 local terms energy: -138.940167 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.690 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: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -452.201530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.201530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.424205 (E_RNA) where: Base-Base interactions energy: -339.254 where: short stacking energy: -131.406 Base-Backbone interact. energy: 5.970 local terms energy: -123.140635 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 4.223 (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: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -387.324633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.324633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.724523 (E_RNA) where: Base-Base interactions energy: -289.580 where: short stacking energy: -95.827 Base-Backbone interact. energy: -0.100 local terms energy: -107.044870 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -571.849971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.849971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.170318 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.006 local terms energy: -163.789173 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -564.553100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.553100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002796 (E_RNA) where: Base-Base interactions energy: -396.625 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.001 local terms energy: -168.377134 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.397 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -552.695969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.695969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.005023 (E_RNA) where: Base-Base interactions energy: -394.836 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.301 local terms energy: -157.868465 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -48.792 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: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -541.718843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.718843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.907547 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.001 local terms energy: -154.095796 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.799 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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -550.436852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.436852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.836893 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.001 local terms energy: -150.754008 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.467 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -559.378260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.378260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.943552 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -154.133 Base-Backbone interact. energy: -0.002 local terms energy: -159.027006 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -534.404771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.404771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.199150 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -142.544 Base-Backbone interact. energy: -0.000 local terms energy: -158.874312 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -527.578459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.578459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233272 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.132 local terms energy: -132.212989 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -48.664 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -461.437750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.437750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.267038 (E_RNA) where: Base-Base interactions energy: -346.672 where: short stacking energy: -129.773 Base-Backbone interact. energy: 0.444 local terms energy: -117.039934 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -385.793185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.793185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.951443 (E_RNA) where: Base-Base interactions energy: -290.434 where: short stacking energy: -102.193 Base-Backbone interact. energy: 5.815 local terms energy: -105.332802 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -567.801536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135347 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.002 local terms energy: -167.048336 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -49.123 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -562.404937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.404937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.477619 (E_RNA) where: Base-Base interactions energy: -398.437 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.000 local terms energy: -164.962832 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -559.719315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.719315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916747 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.004 local terms energy: -159.823089 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -50.705 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: 453 Temperature: 1.050000 Total energy: -558.191752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.047468 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.000 local terms energy: -161.176372 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -543.001684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.001684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.658345 (E_RNA) where: Base-Base interactions energy: -391.617 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.001 local terms energy: -152.040756 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -50.569 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -540.601293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.601293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.884514 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.018 local terms energy: -147.855702 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.932 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -526.843828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.843828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.959884 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.001 local terms energy: -141.136007 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -46.667 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: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -526.576361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.576361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.877100 (E_RNA) where: Base-Base interactions energy: -389.019 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.003 local terms energy: -137.855019 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -46.915 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: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -459.175060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.175060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.426586 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -128.716 Base-Backbone interact. energy: -1.597 local terms energy: -133.691507 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -39.104 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -394.035357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.035357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.069447 (E_RNA) where: Base-Base interactions energy: -297.060 where: short stacking energy: -100.224 Base-Backbone interact. energy: -0.692 local terms energy: -103.318007 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -566.100179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.100179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.319673 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.001 local terms energy: -154.347512 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.570 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -564.417973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.417973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.961332 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -156.923 Base-Backbone interact. energy: 0.704 local terms energy: -160.111516 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.698 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -562.326237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.326237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.949279 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.014 local terms energy: -166.164941 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.368 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -556.171127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.665589 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.158 local terms energy: -156.169837 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.880 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: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -550.746781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.746781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.101224 (E_RNA) where: Base-Base interactions energy: -392.444 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.002 local terms energy: -158.980751 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -532.934251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.934251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.456962 (E_RNA) where: Base-Base interactions energy: -387.852 where: short stacking energy: -147.315 Base-Backbone interact. energy: -0.005 local terms energy: -145.600384 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -52.454 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: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -536.566951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.566951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.837445 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.001 local terms energy: -149.118204 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -48.492 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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -522.369618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.369618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.578086 (E_RNA) where: Base-Base interactions energy: -382.108 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.001 local terms energy: -141.468820 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -463.366346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.366346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.768554 (E_RNA) where: Base-Base interactions energy: -322.464 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.699 local terms energy: -141.605754 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -39.897 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: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -385.270747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.270747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.129392 (E_RNA) where: Base-Base interactions energy: -266.777 where: short stacking energy: -85.169 Base-Backbone interact. energy: -1.022 local terms energy: -123.330099 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 5.859 (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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -569.832375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.908961 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.005 local terms energy: -160.353052 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -567.867898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.867898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.111309 (E_RNA) where: Base-Base interactions energy: -404.620 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.171 local terms energy: -163.320262 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.978 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: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -551.059662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.059662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.315881 (E_RNA) where: Base-Base interactions energy: -398.006 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.175 local terms energy: -153.134903 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.116 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -556.419066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.388808 (E_RNA) where: Base-Base interactions energy: -399.397 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.001 local terms energy: -157.991390 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.048 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: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -547.929435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.929435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.373692 (E_RNA) where: Base-Base interactions energy: -393.756 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.158 local terms energy: -154.459223 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.830 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -530.461390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.461390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869227 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.007 local terms energy: -140.620914 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -526.962542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.962542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.540955 (E_RNA) where: Base-Base interactions energy: -385.940 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.047 local terms energy: -141.554377 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -50.277 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: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -521.677758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.677758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.075780 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.006 local terms energy: -138.367864 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -48.679 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: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -464.931529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.931529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.108915 (E_RNA) where: Base-Base interactions energy: -345.524 where: short stacking energy: -124.393 Base-Backbone interact. energy: 0.016 local terms energy: -120.601810 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -366.363787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.363787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.553255 (E_RNA) where: Base-Base interactions energy: -254.099 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.429 local terms energy: -118.025695 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -563.648248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.850675 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.002 local terms energy: -149.347489 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.624 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -562.986262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.986262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384903 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.042 local terms energy: -151.322079 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.833 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: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -549.064788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.064788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529694 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.002 local terms energy: -153.426228 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -48.405 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: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -550.910043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340836 (E_RNA) where: Base-Base interactions energy: -396.605 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.001 local terms energy: -154.735377 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.925 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: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -536.646896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.646896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.909809 (E_RNA) where: Base-Base interactions energy: -388.845 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.041 local terms energy: -152.879462 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.856 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -543.894387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.894387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.398177 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.002 local terms energy: -147.385935 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -519.662602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.662602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.445465 (E_RNA) where: Base-Base interactions energy: -380.793 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.002 local terms energy: -139.650634 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -46.525 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: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -512.538210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.538210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.810584 (E_RNA) where: Base-Base interactions energy: -385.708 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.004 local terms energy: -127.098759 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -457.271527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.271527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.387125 (E_RNA) where: Base-Base interactions energy: -342.735 where: short stacking energy: -125.438 Base-Backbone interact. energy: 4.233 local terms energy: -124.885185 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -389.023342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.023342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.186952 (E_RNA) where: Base-Base interactions energy: -272.929 where: short stacking energy: -102.078 Base-Backbone interact. energy: 0.930 local terms energy: -124.187890 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -29.909 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: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -566.503261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733257 (E_RNA) where: Base-Base interactions energy: -401.402 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.000 local terms energy: -165.331230 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.126 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: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -555.279164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.279164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.967537 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.211 local terms energy: -159.390412 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -47.898 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: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -552.961571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.399766 (E_RNA) where: Base-Base interactions energy: -399.364 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.010 local terms energy: -154.025872 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.417 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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -558.748363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.748363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.019433 (E_RNA) where: Base-Base interactions energy: -401.406 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.001 local terms energy: -157.612332 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -50.902 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -548.721686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.721686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.107515 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.005 local terms energy: -156.078017 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -47.458 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: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -532.913764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.913764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.501247 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.043 local terms energy: -136.995311 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -514.780871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.780871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.749064 (E_RNA) where: Base-Base interactions energy: -373.648 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.004 local terms energy: -142.097478 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -531.697048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.697048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.046674 (E_RNA) where: Base-Base interactions energy: -387.553 where: short stacking energy: -148.211 Base-Backbone interact. energy: -0.239 local terms energy: -144.254425 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -47.220 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: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -447.030882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.030882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.827200 (E_RNA) where: Base-Base interactions energy: -331.326 where: short stacking energy: -107.943 Base-Backbone interact. energy: 0.877 local terms energy: -118.378453 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -381.003306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.003306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.762708 (E_RNA) where: Base-Base interactions energy: -284.215 where: short stacking energy: -95.197 Base-Backbone interact. energy: 2.297 local terms energy: -108.845152 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -567.013604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.013604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164418 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.001 local terms energy: -160.630375 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -50.048 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: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -570.588086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.840256 (E_RNA) where: Base-Base interactions energy: -407.431 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.042 local terms energy: -163.367079 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.371 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -564.126935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.126935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573183 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.001 local terms energy: -156.133685 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -548.925887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.925887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.239741 (E_RNA) where: Base-Base interactions energy: -388.860 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.087 local terms energy: -160.292718 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.644 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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -543.687316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.049755 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -144.344 Base-Backbone interact. energy: -0.002 local terms energy: -152.712949 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.298 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: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -524.775166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.775166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.413308 (E_RNA) where: Base-Base interactions energy: -382.401 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.002 local terms energy: -143.010381 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.638 (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: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -532.473461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.473461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.490511 (E_RNA) where: Base-Base interactions energy: -385.227 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.008 local terms energy: -148.255307 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -519.071861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.071861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.300086 (E_RNA) where: Base-Base interactions energy: -381.490 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.001 local terms energy: -137.809195 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -45.884 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: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -467.376046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.376046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.709141 (E_RNA) where: Base-Base interactions energy: -336.131 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.379 local terms energy: -135.198969 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -37.990 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -349.604118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.604118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.016487 (E_RNA) where: Base-Base interactions energy: -262.046 where: short stacking energy: -87.033 Base-Backbone interact. energy: 1.535 local terms energy: -99.505758 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -562.747110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.897103 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.241 local terms energy: -160.212772 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -47.869 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -557.048396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.048396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.047840 (E_RNA) where: Base-Base interactions energy: -398.411 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.007 local terms energy: -159.629679 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -50.217 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: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -564.258652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710973 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.006 local terms energy: -164.041006 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -551.281321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.281321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545561 (E_RNA) where: Base-Base interactions energy: -395.968 where: short stacking energy: -146.748 Base-Backbone interact. energy: -0.001 local terms energy: -155.576844 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -46.864 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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -532.554029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.554029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.757747 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.001 local terms energy: -144.653224 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -534.156473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.156473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.325812 (E_RNA) where: Base-Base interactions energy: -383.792 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.284 local terms energy: -150.249896 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.521 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -528.801290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.801290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.620105 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.003 local terms energy: -146.165124 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -464.446424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.446424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.115271 (E_RNA) where: Base-Base interactions energy: -345.358 where: short stacking energy: -129.102 Base-Backbone interact. energy: 1.088 local terms energy: -122.845429 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -505.039171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.039171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.181239 (E_RNA) where: Base-Base interactions energy: -369.419 where: short stacking energy: -139.979 Base-Backbone interact. energy: -0.002 local terms energy: -136.413899 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -364.268036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.268036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.625141 (E_RNA) where: Base-Base interactions energy: -269.877 where: short stacking energy: -93.478 Base-Backbone interact. energy: 0.965 local terms energy: -99.713066 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 4.357 (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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -565.708175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.708175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.823040 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.000 local terms energy: -154.658653 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -556.284000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.284000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.597332 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.002 local terms energy: -150.290730 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -552.250012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.250012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.501493 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.001 local terms energy: -157.779555 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -550.506847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.506847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.129514 (E_RNA) where: Base-Base interactions energy: -402.166 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.608 local terms energy: -151.290628 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.935 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -535.878957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.233491 (E_RNA) where: Base-Base interactions energy: -387.696 where: short stacking energy: -146.827 Base-Backbone interact. energy: -0.077 local terms energy: -148.460314 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -46.953 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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -525.232023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.232023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.875395 (E_RNA) where: Base-Base interactions energy: -376.822 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.030 local terms energy: -151.430735 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -521.979981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.979981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.208071 (E_RNA) where: Base-Base interactions energy: -378.895 where: short stacking energy: -137.906 Base-Backbone interact. energy: -0.161 local terms energy: -143.152774 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -46.234 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -451.462552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.462552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.069866 (E_RNA) where: Base-Base interactions energy: -325.650 where: short stacking energy: -120.022 Base-Backbone interact. energy: -0.235 local terms energy: -127.184590 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -39.989 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: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -497.308466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.308466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.390593 (E_RNA) where: Base-Base interactions energy: -366.270 where: short stacking energy: -132.973 Base-Backbone interact. energy: -0.002 local terms energy: -132.118994 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -44.767 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -396.560592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.560592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.013596 (E_RNA) where: Base-Base interactions energy: -285.447 where: short stacking energy: -94.281 Base-Backbone interact. energy: 3.035 local terms energy: -123.602338 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -566.124555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.124555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.425906 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.157 local terms energy: -163.192690 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -555.151418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.151418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529471 (E_RNA) where: Base-Base interactions energy: -403.464 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.001 local terms energy: -152.063605 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -51.066 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -542.887980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.887980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.388298 (E_RNA) where: Base-Base interactions energy: -386.542 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.290 local terms energy: -156.556553 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -48.262 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -557.742497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.742497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.261598 (E_RNA) where: Base-Base interactions energy: -404.201 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.018 local terms energy: -154.042136 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.557 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -538.846285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.846285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.136842 (E_RNA) where: Base-Base interactions energy: -381.095 where: short stacking energy: -145.925 Base-Backbone interact. energy: -0.010 local terms energy: -158.032596 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.083 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -525.149071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.149071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767232 (E_RNA) where: Base-Base interactions energy: -381.912 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.009 local terms energy: -146.690198 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -522.091679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.091679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.955173 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.218 local terms energy: -145.578831 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -510.658804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.658804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.706535 (E_RNA) where: Base-Base interactions energy: -378.183 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.005 local terms energy: -132.929584 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -436.235238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.235238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.739033 (E_RNA) where: Base-Base interactions energy: -321.896 where: short stacking energy: -116.252 Base-Backbone interact. energy: -0.337 local terms energy: -119.506580 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -327.422320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.422320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.358075 (E_RNA) where: Base-Base interactions energy: -241.763 where: short stacking energy: -78.868 Base-Backbone interact. energy: 1.036 local terms energy: -95.631879 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -565.749487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.749487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.976916 (E_RNA) where: Base-Base interactions energy: -407.711 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.002 local terms energy: -158.264192 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -562.548816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.952676 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.005 local terms energy: -161.995290 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.281 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: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -563.061713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.768893 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.041 local terms energy: -160.368937 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -546.776347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.776347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.097820 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.191 local terms energy: -155.591422 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.446 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: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -542.221116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.221116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.144245 (E_RNA) where: Base-Base interactions energy: -391.424 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.625 local terms energy: -151.095760 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -539.178067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.455230 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.009 local terms energy: -145.811378 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -522.577782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.577782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.284264 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.005 local terms energy: -138.039970 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -46.992 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: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -519.063275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.063275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.443466 (E_RNA) where: Base-Base interactions energy: -373.724 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.610 local terms energy: -145.109199 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -49.045 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: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -454.178481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.178481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.427401 (E_RNA) where: Base-Base interactions energy: -335.764 where: short stacking energy: -122.775 Base-Backbone interact. energy: 2.654 local terms energy: -123.317113 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -325.142234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.142234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.485510 (E_RNA) where: Base-Base interactions energy: -239.168 where: short stacking energy: -85.403 Base-Backbone interact. energy: -1.219 local terms energy: -96.098005 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 11.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -569.937781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.937781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162802 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.001 local terms energy: -161.507061 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -565.552926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.552926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.823963 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.001 local terms energy: -158.129243 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -561.188188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.188188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.602990 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.001 local terms energy: -156.793697 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -52.363 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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -548.336144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.336144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.726229 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.001 local terms energy: -154.330827 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -45.915 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: 463 Temperature: 1.100000 Total energy: -541.378818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.378818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541748 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.045 local terms energy: -143.098989 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -47.009 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -522.956574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.956574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.570910 (E_RNA) where: Base-Base interactions energy: -395.099 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.013 local terms energy: -128.459117 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -45.226 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -521.413644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.413644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.740111 (E_RNA) where: Base-Base interactions energy: -385.835 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.002 local terms energy: -137.171734 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -512.449647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.449647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.678128 (E_RNA) where: Base-Base interactions energy: -377.777 where: short stacking energy: -146.154 Base-Backbone interact. energy: -0.010 local terms energy: -134.890998 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -43.951 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: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -453.950028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.950028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.203385 (E_RNA) where: Base-Base interactions energy: -327.803 where: short stacking energy: -114.334 Base-Backbone interact. energy: 0.604 local terms energy: -132.004702 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -335.404187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.404187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.203267 (E_RNA) where: Base-Base interactions energy: -239.212 where: short stacking energy: -84.952 Base-Backbone interact. energy: -0.135 local terms energy: -107.856947 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 11.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -565.130412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.130412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299354 (E_RNA) where: Base-Base interactions energy: -404.149 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.043 local terms energy: -161.467681 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -563.207673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.207673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.531824 (E_RNA) where: Base-Base interactions energy: -407.008 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.414 local terms energy: -156.109943 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.966 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: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -564.750619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.750619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.133945 (E_RNA) where: Base-Base interactions energy: -400.722 where: short stacking energy: -150.067 Base-Backbone interact. energy: -0.001 local terms energy: -164.410351 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -537.227059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.763840 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.002 local terms energy: -150.893391 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -46.797 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -538.897686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.897686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660956 (E_RNA) where: Base-Base interactions energy: -386.755 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.486 local terms energy: -152.419688 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -546.049033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.592047 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.001 local terms energy: -148.680511 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -518.812185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.812185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.116011 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.002 local terms energy: -146.755627 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -512.471947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.471947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.990248 (E_RNA) where: Base-Base interactions energy: -369.329 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.003 local terms energy: -143.658637 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -45.232 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: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -453.365017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.365017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.180299 (E_RNA) where: Base-Base interactions energy: -339.756 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.736 local terms energy: -113.687829 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -35.699 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: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -313.608031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.608031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.843028 (E_RNA) where: Base-Base interactions energy: -222.483 where: short stacking energy: -71.454 Base-Backbone interact. energy: 0.010 local terms energy: -98.370382 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -575.054661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.590066 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.043 local terms energy: -167.683601 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.816 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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -565.511180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.511180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667803 (E_RNA) where: Base-Base interactions energy: -400.149 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.000 local terms energy: -165.518607 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -49.053 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -550.954650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.954650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180247 (E_RNA) where: Base-Base interactions energy: -392.905 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.001 local terms energy: -158.273969 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.952 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -544.053233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.053233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.357231 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.004 local terms energy: -148.752572 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -47.849 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -544.885788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.885788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.162632 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.000 local terms energy: -155.122808 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.431 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -522.267605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.267605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.754591 (E_RNA) where: Base-Base interactions energy: -379.899 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.005 local terms energy: -142.850299 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -524.167680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.167680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.296617 (E_RNA) where: Base-Base interactions energy: -376.008 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.000 local terms energy: -149.288568 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -479.407353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.407353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.584375 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -115.666 Base-Backbone interact. energy: -0.039 local terms energy: -131.589711 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -510.284996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.284996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.479528 (E_RNA) where: Base-Base interactions energy: -383.339 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.025 local terms energy: -127.115359 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -49.763 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -349.520347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.520347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.180645 (E_RNA) where: Base-Base interactions energy: -249.074 where: short stacking energy: -76.841 Base-Backbone interact. energy: -0.089 local terms energy: -105.017402 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -24.712 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -575.483963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765936 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.003 local terms energy: -163.584687 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.498 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -561.994000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.385563 (E_RNA) where: Base-Base interactions energy: -400.108 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.000 local terms energy: -162.276756 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -45.966 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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -548.294074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.294074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.290359 (E_RNA) where: Base-Base interactions energy: -397.794 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.003 local terms energy: -153.493376 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.109 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: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -551.241546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.241546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.474442 (E_RNA) where: Base-Base interactions energy: -397.040 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.005 local terms energy: -154.429448 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -51.166 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -539.489722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.489722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.349903 (E_RNA) where: Base-Base interactions energy: -383.711 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.002 local terms energy: -156.636941 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -523.462257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.462257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.850129 (E_RNA) where: Base-Base interactions energy: -379.683 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.004 local terms energy: -144.162551 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -46.409 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: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -467.007943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.007943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.867887 (E_RNA) where: Base-Base interactions energy: -340.641 where: short stacking energy: -119.178 Base-Backbone interact. energy: 1.327 local terms energy: -130.554474 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -520.597408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.933030 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.046 local terms energy: -144.804548 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -47.531 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: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -513.124784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.124784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.871140 (E_RNA) where: Base-Base interactions energy: -376.018 where: short stacking energy: -143.693 Base-Backbone interact. energy: -0.000 local terms energy: -137.853273 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -344.323106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.323106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.265714 (E_RNA) where: Base-Base interactions energy: -245.266 where: short stacking energy: -75.665 Base-Backbone interact. energy: -0.821 local terms energy: -104.178911 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 5.943 (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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -564.119815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.119815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444414 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.018 local terms energy: -163.894084 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -50.443 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: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -555.454655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.454655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.784530 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.260 local terms energy: -152.306016 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -50.062 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -550.151315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.151315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.775830 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.002 local terms energy: -157.844680 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.917 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -554.079178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.430410 (E_RNA) where: Base-Base interactions energy: -394.779 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.280 local terms energy: -159.371502 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.569 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: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -549.925614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.925614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.631201 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.000 local terms energy: -165.153541 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.417 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -545.945703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.945703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.303625 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.006 local terms energy: -152.655182 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -50.093 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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -468.383071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.383071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.033946 (E_RNA) where: Base-Base interactions energy: -351.975 where: short stacking energy: -126.935 Base-Backbone interact. energy: 0.555 local terms energy: -117.613748 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -515.915564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.915564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.145858 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -136.658 Base-Backbone interact. energy: -0.001 local terms energy: -139.658396 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -48.488 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -525.226554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.226554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.067417 (E_RNA) where: Base-Base interactions energy: -381.181 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.000 local terms energy: -144.885630 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -327.661062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.661062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.602041 (E_RNA) where: Base-Base interactions energy: -241.192 where: short stacking energy: -88.484 Base-Backbone interact. energy: 5.413 local terms energy: -98.822930 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -568.391125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.391125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.674151 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.001 local terms energy: -158.353933 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.283 (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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -560.101515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.570139 (E_RNA) where: Base-Base interactions energy: -403.481 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.016 local terms energy: -158.172227 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -564.636167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.636167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001572 (E_RNA) where: Base-Base interactions energy: -406.484 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.042 local terms energy: -158.475205 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -48.555 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: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -542.757117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.118372 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.002 local terms energy: -145.465758 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -46.628 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -534.315162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.315162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.742364 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.003 local terms energy: -136.897516 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -50.995 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: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -542.335392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.335392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.836373 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.004 local terms energy: -155.105098 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -523.236332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.236332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.877066 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.010 local terms energy: -142.756151 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -47.699 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: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -438.266621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.266621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.455495 (E_RNA) where: Base-Base interactions energy: -321.961 where: short stacking energy: -106.429 Base-Backbone interact. energy: 1.593 local terms energy: -128.087409 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 10.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -503.071984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.071984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.251643 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -126.658 Base-Backbone interact. energy: -0.889 local terms energy: -131.027789 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -347.437352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.437352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.801840 (E_RNA) where: Base-Base interactions energy: -262.583 where: short stacking energy: -96.003 Base-Backbone interact. energy: 0.191 local terms energy: -95.409706 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 10.364 (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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -575.269769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565123 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.500 local terms energy: -163.026818 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -559.975460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.975460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.448612 (E_RNA) where: Base-Base interactions energy: -398.548 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.001 local terms energy: -161.899675 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -51.998 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: 469 Temperature: 1.000000 Total energy: -551.095718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.095718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.479004 (E_RNA) where: Base-Base interactions energy: -396.053 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.004 local terms energy: -155.421667 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -542.336264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.336264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941195 (E_RNA) where: Base-Base interactions energy: -389.624 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.003 local terms energy: -153.313928 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.535 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -540.916662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.916662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.933508 (E_RNA) where: Base-Base interactions energy: -391.406 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.003 local terms energy: -150.524724 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -535.930816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.930816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519238 (E_RNA) where: Base-Base interactions energy: -385.963 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.020 local terms energy: -150.536104 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.212 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: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -531.346656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.346656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.872050 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.635 local terms energy: -141.897548 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -48.614 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: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -515.772383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.772383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326221 (E_RNA) where: Base-Base interactions energy: -382.180 where: short stacking energy: -140.188 Base-Backbone interact. energy: -0.002 local terms energy: -134.143781 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.957 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: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -457.818790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.818790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.281232 (E_RNA) where: Base-Base interactions energy: -338.925 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.012 local terms energy: -119.344420 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -36.680 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: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -365.628717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.628717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.212496 (E_RNA) where: Base-Base interactions energy: -259.814 where: short stacking energy: -88.332 Base-Backbone interact. energy: 3.468 local terms energy: -116.866370 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 7.584 (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: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -574.517607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.607978 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.041 local terms energy: -162.049041 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -51.728 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: 470 Temperature: 0.950000 Total energy: -560.991074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.991074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293094 (E_RNA) where: Base-Base interactions energy: -406.080 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.001 local terms energy: -158.053006 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -562.181768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.181768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.645750 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.122 local terms energy: -155.569109 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -544.376068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.376068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.874750 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.219 local terms energy: -148.334731 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.334 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: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -541.282622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.545734 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.007 local terms energy: -155.781227 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -51.740 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: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -536.441298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.441298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767628 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.325 local terms energy: -148.549403 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -46.004 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: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -527.094316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.094316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.342899 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.157 local terms energy: -141.702198 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.456 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: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -509.798668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.798668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.354994 (E_RNA) where: Base-Base interactions energy: -368.913 where: short stacking energy: -136.525 Base-Backbone interact. energy: -0.013 local terms energy: -141.428845 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -451.668541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.668541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.222310 (E_RNA) where: Base-Base interactions energy: -337.065 where: short stacking energy: -118.767 Base-Backbone interact. energy: 2.724 local terms energy: -119.881006 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -35.651 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: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -314.790240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.790240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.163492 (E_RNA) where: Base-Base interactions energy: -231.803 where: short stacking energy: -79.149 Base-Backbone interact. energy: 3.570 local terms energy: -97.931255 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -20.286 Dist. restrs. and SS energy: 11.373 (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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -570.426940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.426940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814279 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.124 local terms energy: -159.670966 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -52.656 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: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -564.284472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.284472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653010 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.000 local terms energy: -167.330907 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -561.015748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.106968 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.003 local terms energy: -161.185365 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.369 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -558.638067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.638067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.901563 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.280 local terms energy: -157.346067 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.483 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -543.791726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.791726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.780099 (E_RNA) where: Base-Base interactions energy: -392.952 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.006 local terms energy: -151.822189 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -531.915003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.915003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.346277 (E_RNA) where: Base-Base interactions energy: -386.972 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.002 local terms energy: -145.373022 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -47.714 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: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -525.929052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.929052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.845789 (E_RNA) where: Base-Base interactions energy: -379.354 where: short stacking energy: -143.388 Base-Backbone interact. energy: -0.013 local terms energy: -147.479428 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -44.461 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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -530.247993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.247993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.279534 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.011 local terms energy: -147.941648 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -449.514959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.514959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.874723 (E_RNA) where: Base-Base interactions energy: -336.089 where: short stacking energy: -120.158 Base-Backbone interact. energy: -0.262 local terms energy: -118.523338 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -284.913413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.913413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.974118 (E_RNA) where: Base-Base interactions energy: -205.358 where: short stacking energy: -71.707 Base-Backbone interact. energy: -0.831 local terms energy: -95.784576 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 17.061 (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: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -572.960516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.548747 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.239 local terms energy: -161.473719 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -52.468 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: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -567.231493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.231493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.073348 (E_RNA) where: Base-Base interactions energy: -401.582 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.001 local terms energy: -166.490124 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -557.457843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.457843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171539 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.005 local terms energy: -161.889578 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -51.694 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: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -549.241870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.241870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373910 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -150.827 Base-Backbone interact. energy: -0.163 local terms energy: -155.248382 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -555.070988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462299 (E_RNA) where: Base-Base interactions energy: -398.746 where: short stacking energy: -145.855 Base-Backbone interact. energy: -0.123 local terms energy: -156.594783 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -539.939386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.939386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.021053 (E_RNA) where: Base-Base interactions energy: -388.417 where: short stacking energy: -143.170 Base-Backbone interact. energy: -0.001 local terms energy: -151.602102 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -47.752 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: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -528.808359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.808359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.591545 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.003 local terms energy: -157.314420 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -513.323024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.323024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.781920 (E_RNA) where: Base-Base interactions energy: -374.334 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.014 local terms energy: -139.433921 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -454.483970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.483970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.357486 (E_RNA) where: Base-Base interactions energy: -340.156 where: short stacking energy: -119.764 Base-Backbone interact. energy: -0.360 local terms energy: -118.841145 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 4.874 (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: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -339.818993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.818993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.901320 (E_RNA) where: Base-Base interactions energy: -245.713 where: short stacking energy: -86.411 Base-Backbone interact. energy: -0.765 local terms energy: -102.422887 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -578.851515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.851515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933447 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.001 local terms energy: -166.002742 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -564.401443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773732 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.164 local terms energy: -163.044077 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -559.620299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.620299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114396 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.010 local terms energy: -162.703625 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.740 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: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -546.602606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.602606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.935436 (E_RNA) where: Base-Base interactions energy: -385.421 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.021 local terms energy: -161.493457 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -543.921829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.921829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.401081 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.001 local terms energy: -145.434262 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.797 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: 473 Temperature: 1.150000 Total energy: -535.749072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.749072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.062786 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.576 local terms energy: -139.503151 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -534.466721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.466721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879307 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.043 local terms energy: -154.110874 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -49.023 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: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -509.161068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.161068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.922089 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.002 local terms energy: -137.693407 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -462.633228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.633228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.186391 (E_RNA) where: Base-Base interactions energy: -334.859 where: short stacking energy: -123.950 Base-Backbone interact. energy: 0.837 local terms energy: -129.164342 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -36.986 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -309.478048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.478048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.478097 (E_RNA) where: Base-Base interactions energy: -235.885 where: short stacking energy: -80.012 Base-Backbone interact. energy: -0.790 local terms energy: -87.802206 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 15.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -569.220584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.220584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.401855 (E_RNA) where: Base-Base interactions energy: -403.120 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.012 local terms energy: -166.270280 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.976 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: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -562.092243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376871 (E_RNA) where: Base-Base interactions energy: -400.485 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.003 local terms energy: -162.888382 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -545.177794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.332553 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.002 local terms energy: -145.459164 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -47.781 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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -553.572306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.736384 (E_RNA) where: Base-Base interactions energy: -401.460 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.001 local terms energy: -152.275407 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -52.086 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: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -544.627649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.627649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.098280 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -148.193 Base-Backbone interact. energy: -0.001 local terms energy: -157.893834 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -50.697 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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -543.953520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.099010 (E_RNA) where: Base-Base interactions energy: -391.880 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.001 local terms energy: -152.552285 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -527.575651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.575651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.053021 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.006 local terms energy: -145.341860 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.891 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: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -516.056900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.056900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.691966 (E_RNA) where: Base-Base interactions energy: -388.839 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.011 local terms energy: -127.842413 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -46.004 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: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -451.594016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.594016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.314130 (E_RNA) where: Base-Base interactions energy: -331.465 where: short stacking energy: -112.844 Base-Backbone interact. energy: 0.900 local terms energy: -126.749000 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -327.473685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.473685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.989844 (E_RNA) where: Base-Base interactions energy: -240.289 where: short stacking energy: -75.033 Base-Backbone interact. energy: 0.316 local terms energy: -93.016621 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -22.003 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -571.619204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.619204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980538 (E_RNA) where: Base-Base interactions energy: -398.665 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.004 local terms energy: -173.311312 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -51.827 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: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -567.424241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.424241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.770942 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.002 local terms energy: -153.929871 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.857 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -549.055985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.055985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.751339 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -141.781 Base-Backbone interact. energy: 0.010 local terms energy: -157.930213 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.094 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: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -548.869872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.869872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.140136 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.002 local terms energy: -151.938771 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.105 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: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -550.478131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.478131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.786165 (E_RNA) where: Base-Base interactions energy: -394.115 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.001 local terms energy: -156.670298 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.908 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: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -530.119455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.119455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.369183 (E_RNA) where: Base-Base interactions energy: -387.432 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.007 local terms energy: -142.930695 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.550 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: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -526.055839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.055839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390009 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -145.278 Base-Backbone interact. energy: -0.002 local terms energy: -146.087025 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -467.250153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.250153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.880601 (E_RNA) where: Base-Base interactions energy: -338.580 where: short stacking energy: -121.284 Base-Backbone interact. energy: 0.945 local terms energy: -130.245724 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -37.823 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -507.528703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.528703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.798494 (E_RNA) where: Base-Base interactions energy: -384.790 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.006 local terms energy: -123.002332 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.002 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: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -363.939634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.939634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.173738 (E_RNA) where: Base-Base interactions energy: -271.658 where: short stacking energy: -93.636 Base-Backbone interact. energy: -0.262 local terms energy: -96.253647 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -572.107464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725027 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.001 local terms energy: -164.291901 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -568.119557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.429981 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.575 local terms energy: -162.337623 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -562.600892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.600892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086408 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.157 local terms energy: -159.218679 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -541.014858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.014858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.152116 (E_RNA) where: Base-Base interactions energy: -392.591 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.007 local terms energy: -148.554485 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.349 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -547.942181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537040 (E_RNA) where: Base-Base interactions energy: -392.979 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.012 local terms energy: -155.546106 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -50.918 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -532.328800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.154711 (E_RNA) where: Base-Base interactions energy: -381.505 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.005 local terms energy: -151.644552 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -526.102803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.102803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.810211 (E_RNA) where: Base-Base interactions energy: -380.878 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.018 local terms energy: -146.262027 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -463.255638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.255638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.270224 (E_RNA) where: Base-Base interactions energy: -339.768 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.017 local terms energy: -128.485695 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 5.015 (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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -518.219673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.219673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.442230 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.009 local terms energy: -146.057091 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -49.695 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: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -342.601204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.601204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.334338 (E_RNA) where: Base-Base interactions energy: -245.439 where: short stacking energy: -81.008 Base-Backbone interact. energy: 2.666 local terms energy: -104.561264 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -571.745529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.745529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.062701 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.002 local terms energy: -165.749169 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -51.861 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -568.249817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.249817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647223 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.001 local terms energy: -161.841937 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.949 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -561.239914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.239914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.889669 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.003 local terms energy: -162.563787 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -51.960 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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -552.321329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690490 (E_RNA) where: Base-Base interactions energy: -393.014 where: short stacking energy: -148.735 Base-Backbone interact. energy: -0.000 local terms energy: -159.676275 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -47.905 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: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -536.196853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.196853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.510026 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.106 local terms energy: -144.270311 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -48.415 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: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -526.348870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.348870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.718906 (E_RNA) where: Base-Base interactions energy: -383.673 where: short stacking energy: -147.667 Base-Backbone interact. energy: -0.001 local terms energy: -143.045260 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -47.405 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: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -529.412726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.412726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.687785 (E_RNA) where: Base-Base interactions energy: -380.477 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.000 local terms energy: -149.210139 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -47.176 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: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -526.154074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.154074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.440683 (E_RNA) where: Base-Base interactions energy: -376.777 where: short stacking energy: -147.344 Base-Backbone interact. energy: -0.619 local terms energy: -149.045014 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -50.854 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: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -462.971635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.971635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.408727 (E_RNA) where: Base-Base interactions energy: -343.383 where: short stacking energy: -120.876 Base-Backbone interact. energy: 5.529 local terms energy: -126.554679 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -321.608202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.608202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.892283 (E_RNA) where: Base-Base interactions energy: -245.303 where: short stacking energy: -78.303 Base-Backbone interact. energy: 0.120 local terms energy: -88.709520 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 12.284 (S_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: 478 Temperature: 0.900000 Total energy: -566.249198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.405415 (E_RNA) where: Base-Base interactions energy: -402.733 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.001 local terms energy: -163.671652 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.755 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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -570.252195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.537541 (E_RNA) where: Base-Base interactions energy: -398.001 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.005 local terms energy: -172.532144 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -48.866 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: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -556.565292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782617 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.000 local terms energy: -154.940526 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.258 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: 478 Temperature: 1.050000 Total energy: -551.032844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.876067 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.001 local terms energy: -160.072733 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -540.669770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.669770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.896443 (E_RNA) where: Base-Base interactions energy: -387.303 where: short stacking energy: -143.163 Base-Backbone interact. energy: 0.566 local terms energy: -154.159967 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -534.209186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.209186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.895529 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.723 local terms energy: -148.415815 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -521.463904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.463904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.704935 (E_RNA) where: Base-Base interactions energy: -372.727 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.021 local terms energy: -148.957327 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -46.930 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: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -534.457977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.457977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.558231 (E_RNA) where: Base-Base interactions energy: -386.255 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.004 local terms energy: -149.219035 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -449.996188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.996188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.128791 (E_RNA) where: Base-Base interactions energy: -337.241 where: short stacking energy: -121.311 Base-Backbone interact. energy: 0.406 local terms energy: -114.294524 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -35.646 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -317.515027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.515027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.917280 (E_RNA) where: Base-Base interactions energy: -240.075 where: short stacking energy: -77.977 Base-Backbone interact. energy: 0.252 local terms energy: -97.093689 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 19.402 (S_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: 479 Temperature: 0.900000 Total energy: -574.400262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.519244 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.000 local terms energy: -169.783692 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -49.801 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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -566.745313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.956203 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.000 local terms energy: -155.079783 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -560.226901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.226901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.599393 (E_RNA) where: Base-Base interactions energy: -388.685 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.238 local terms energy: -171.675754 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -549.207644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.207644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.489417 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.005 local terms energy: -153.761398 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -50.455 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -552.748396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.022700 (E_RNA) where: Base-Base interactions energy: -397.269 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.003 local terms energy: -155.751460 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.505 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: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -538.814122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.814122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163836 (E_RNA) where: Base-Base interactions energy: -392.055 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.001 local terms energy: -147.108302 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.303 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: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -528.189811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.189811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.431313 (E_RNA) where: Base-Base interactions energy: -378.839 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.003 local terms energy: -149.588948 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -50.606 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: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -539.298346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.298346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821246 (E_RNA) where: Base-Base interactions energy: -386.998 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.003 local terms energy: -153.463084 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.523 (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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -455.564129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.564129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.006209 (E_RNA) where: Base-Base interactions energy: -337.243 where: short stacking energy: -114.623 Base-Backbone interact. energy: 1.518 local terms energy: -124.686622 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -331.145425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.145425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.047921 (E_RNA) where: Base-Base interactions energy: -244.129 where: short stacking energy: -70.415 Base-Backbone interact. energy: -0.681 local terms energy: -98.238070 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 11.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -569.134903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.134903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.323470 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.004 local terms energy: -155.904938 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -51.986 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -564.398566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.398566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773312 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.001 local terms energy: -165.753616 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -50.620 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: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -543.533139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796583 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.167 local terms energy: -156.910562 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.740 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: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -554.842502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712573 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.124 local terms energy: -159.493661 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -51.211 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -548.114519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.114519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.464784 (E_RNA) where: Base-Base interactions energy: -386.016 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.004 local terms energy: -162.444495 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.749 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: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -529.752561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.752561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.168284 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.044 local terms energy: -142.894546 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.465 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -533.841161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.199290 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.002 local terms energy: -153.289673 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -48.319 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -522.242311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.242311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.953487 (E_RNA) where: Base-Base interactions energy: -378.526 where: short stacking energy: -144.344 Base-Backbone interact. energy: -0.006 local terms energy: -144.692591 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -454.619985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.619985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.611164 (E_RNA) where: Base-Base interactions energy: -341.889 where: short stacking energy: -124.604 Base-Backbone interact. energy: -0.795 local terms energy: -119.310488 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -304.792118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.792118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.549728 (E_RNA) where: Base-Base interactions energy: -223.037 where: short stacking energy: -73.966 Base-Backbone interact. energy: -0.889 local terms energy: -92.623221 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 11.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -574.570997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.570997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.884839 (E_RNA) where: Base-Base interactions energy: -408.903 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.290 local terms energy: -165.692161 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -49.394 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: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -568.229261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.229261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450351 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.000 local terms energy: -171.746144 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -49.220 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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -561.535060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.682823 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.001 local terms energy: -167.016458 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -48.775 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: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -549.461430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.718929 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.002 local terms energy: -157.483726 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -51.640 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: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -548.767763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.767763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136825 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.009 local terms energy: -158.397591 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -543.234847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.234847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.802736 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.001 local terms energy: -155.603684 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -531.413720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.413720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.597984 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -150.781 Base-Backbone interact. energy: 1.628 local terms energy: -153.027428 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -521.482608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.482608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.255711 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -146.686 Base-Backbone interact. energy: 1.057 local terms energy: -136.669917 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -47.284 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: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -461.521557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.521557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.495127 (E_RNA) where: Base-Base interactions energy: -350.176 where: short stacking energy: -128.523 Base-Backbone interact. energy: 0.318 local terms energy: -113.952850 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -319.745015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.745015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.517878 (E_RNA) where: Base-Base interactions energy: -230.658 where: short stacking energy: -75.055 Base-Backbone interact. energy: 5.536 local terms energy: -106.396032 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 11.773 (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: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -576.531744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.884049 (E_RNA) where: Base-Base interactions energy: -405.186 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.000 local terms energy: -171.697972 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -47.989 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: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -556.053885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.053885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.318886 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.015 local terms energy: -155.682803 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.545 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -560.216233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.216233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825319 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.702 local terms energy: -161.966818 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -554.627267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.344406 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.001 local terms energy: -156.705873 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -44.287 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -543.746246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.746246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329204 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.001 local terms energy: -152.145436 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -545.525475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.525475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.122888 (E_RNA) where: Base-Base interactions energy: -389.227 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.294 local terms energy: -156.602217 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.559 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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -534.358650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.358650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.970485 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.016 local terms energy: -148.303417 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -47.537 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -523.204980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.204980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.506370 (E_RNA) where: Base-Base interactions energy: -376.092 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.041 local terms energy: -147.373517 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -46.344 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: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -445.409899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.409899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.591804 (E_RNA) where: Base-Base interactions energy: -329.773 where: short stacking energy: -115.829 Base-Backbone interact. energy: 5.023 local terms energy: -121.841632 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -349.495472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.495472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.575480 (E_RNA) where: Base-Base interactions energy: -255.973 where: short stacking energy: -85.983 Base-Backbone interact. energy: 1.386 local terms energy: -101.988143 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -581.940052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.940052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132088 (E_RNA) where: Base-Base interactions energy: -408.407 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.000 local terms energy: -173.724820 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -51.788 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -557.617264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.617264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.792822 (E_RNA) where: Base-Base interactions energy: -396.508 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.001 local terms energy: -161.284137 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -51.408 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: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -558.241089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.751090 (E_RNA) where: Base-Base interactions energy: -391.352 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.486 local terms energy: -166.913333 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -49.621 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: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -549.706465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.706465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.809407 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.003 local terms energy: -142.665158 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -50.886 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: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -544.808245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.808245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.098151 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.009 local terms energy: -148.717732 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -47.036 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: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -543.517555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.517555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.279829 (E_RNA) where: Base-Base interactions energy: -389.376 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.128 local terms energy: -154.775229 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -533.306898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.306898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.325237 (E_RNA) where: Base-Base interactions energy: -389.472 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.000 local terms energy: -143.852999 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.018 (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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -481.627530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.627530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.605359 (E_RNA) where: Base-Base interactions energy: -348.278 where: short stacking energy: -127.801 Base-Backbone interact. energy: 1.574 local terms energy: -137.901104 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 2.978 (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: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -515.982992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.599616 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.006 local terms energy: -138.570284 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -45.693 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: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -352.529590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.529590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.320658 (E_RNA) where: Base-Base interactions energy: -256.454 where: short stacking energy: -93.720 Base-Backbone interact. energy: 0.036 local terms energy: -106.902694 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -570.325245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.325245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156388 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.003 local terms energy: -167.804613 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -52.639 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: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -552.892908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.892908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334866 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.001 local terms energy: -160.083049 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.400 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: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -558.898347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.898347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.150536 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.003 local terms energy: -166.302022 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -561.720811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.720811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208419 (E_RNA) where: Base-Base interactions energy: -400.109 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.000 local terms energy: -162.099268 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -51.719 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: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -542.307327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.307327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.650586 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.003 local terms energy: -156.015299 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -539.691154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.691154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544533 (E_RNA) where: Base-Base interactions energy: -395.374 where: short stacking energy: -154.830 Base-Backbone interact. energy: 0.116 local terms energy: -145.286598 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -532.488342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.488342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364517 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.001 local terms energy: -146.412363 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -452.286198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.286198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.823313 (E_RNA) where: Base-Base interactions energy: -331.774 where: short stacking energy: -112.889 Base-Backbone interact. energy: -0.025 local terms energy: -125.024304 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -511.977461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.977461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.332245 (E_RNA) where: Base-Base interactions energy: -366.944 where: short stacking energy: -135.672 Base-Backbone interact. energy: -0.284 local terms energy: -145.215011 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.355 (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: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -336.518581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.518581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.135004 (E_RNA) where: Base-Base interactions energy: -253.311 where: short stacking energy: -81.288 Base-Backbone interact. energy: 0.951 local terms energy: -91.774376 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -8.588 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -579.426374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658452 (E_RNA) where: Base-Base interactions energy: -409.673 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.000 local terms energy: -169.985269 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.084 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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -553.490001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.490001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.179551 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.044 local terms energy: -158.324409 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -47.872 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: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -551.948901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.948901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.180786 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.002 local terms energy: -160.101875 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.387 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -558.018513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.372128 (E_RNA) where: Base-Base interactions energy: -401.603 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.004 local terms energy: -156.765569 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -51.059 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: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -547.827493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.827493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.904535 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.002 local terms energy: -151.325809 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -541.489956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234401 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.032 local terms energy: -153.422754 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -529.387993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.387993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.140344 (E_RNA) where: Base-Base interactions energy: -384.933 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.007 local terms energy: -145.201125 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -513.887329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.887329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.076157 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.011 local terms energy: -125.296842 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -48.237 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: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -460.456323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.456323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.116244 (E_RNA) where: Base-Base interactions energy: -338.207 where: short stacking energy: -118.879 Base-Backbone interact. energy: -1.102 local terms energy: -124.068362 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -396.562046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.562046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.715407 (E_RNA) where: Base-Base interactions energy: -298.468 where: short stacking energy: -97.315 Base-Backbone interact. energy: -0.157 local terms energy: -106.091259 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -579.594880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.025397 (E_RNA) where: Base-Base interactions energy: -410.653 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.004 local terms energy: -169.367525 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.854 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: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -561.230251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.016901 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.001 local terms energy: -160.734953 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -551.779411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.779411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.016113 (E_RNA) where: Base-Base interactions energy: -397.304 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.001 local terms energy: -154.711981 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.620 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: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -543.406692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.406692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.926441 (E_RNA) where: Base-Base interactions energy: -391.750 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.004 local terms energy: -152.173035 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -49.069 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: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -546.561282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.561282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.355976 (E_RNA) where: Base-Base interactions energy: -393.978 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.239 local terms energy: -153.885832 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -544.002820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.002820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275298 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.004 local terms energy: -149.454968 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.852 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: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -520.907174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.907174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.275562 (E_RNA) where: Base-Base interactions energy: -378.525 where: short stacking energy: -138.720 Base-Backbone interact. energy: -0.001 local terms energy: -142.951284 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -526.016386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.016386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.205811 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -147.123 Base-Backbone interact. energy: -0.001 local terms energy: -134.579618 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -49.485 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: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -448.569640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.569640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.961078 (E_RNA) where: Base-Base interactions energy: -326.095 where: short stacking energy: -121.843 Base-Backbone interact. energy: -0.573 local terms energy: -124.292855 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -34.648 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: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -436.875112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.875112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.084881 (E_RNA) where: Base-Base interactions energy: -314.685 where: short stacking energy: -109.953 Base-Backbone interact. energy: 0.560 local terms energy: -125.960240 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -565.996686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175265 (E_RNA) where: Base-Base interactions energy: -400.884 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.316 local terms energy: -164.976022 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -52.254 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: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -564.788214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.788214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.108184 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.172 local terms energy: -162.709136 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.884 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: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -554.250850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.250850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429528 (E_RNA) where: Base-Base interactions energy: -400.293 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.000 local terms energy: -154.135860 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.287 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -548.201558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.201558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.553736 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.006 local terms energy: -146.405515 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -48.356 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -543.790961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.790961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.079089 (E_RNA) where: Base-Base interactions energy: -403.254 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.004 local terms energy: -140.820616 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -48.670 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: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -540.461085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.461085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.880454 (E_RNA) where: Base-Base interactions energy: -386.163 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.002 local terms energy: -154.715276 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -49.637 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -525.378934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.378934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.075896 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -142.485 Base-Backbone interact. energy: -0.004 local terms energy: -148.227648 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -531.563865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.563865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.329116 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -141.968 Base-Backbone interact. energy: -0.002 local terms energy: -144.378076 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -459.516955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.516955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.318089 (E_RNA) where: Base-Base interactions energy: -345.424 where: short stacking energy: -128.212 Base-Backbone interact. energy: 2.694 local terms energy: -118.587439 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -423.296213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.296213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.221332 (E_RNA) where: Base-Base interactions energy: -311.394 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.202 local terms energy: -114.626321 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -33.519 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: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -562.929727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.929727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.314436 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.001 local terms energy: -164.603098 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.633 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: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -564.831798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.831798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232827 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.042 local terms energy: -153.512590 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -551.332389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.332389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872607 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.017 local terms energy: -152.308089 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -545.321188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.321188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.631642 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.054 local terms energy: -152.371221 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -535.734421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.734421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.117806 (E_RNA) where: Base-Base interactions energy: -387.705 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.042 local terms energy: -148.822995 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -542.422136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.422136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773617 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.001 local terms energy: -147.604922 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -527.649523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.649523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487511 (E_RNA) where: Base-Base interactions energy: -384.634 where: short stacking energy: -144.965 Base-Backbone interact. energy: -0.006 local terms energy: -143.847876 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -513.636642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.636642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.626419 (E_RNA) where: Base-Base interactions energy: -382.988 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.004 local terms energy: -132.123097 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -453.317417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.317417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.507733 (E_RNA) where: Base-Base interactions energy: -332.056 where: short stacking energy: -121.900 Base-Backbone interact. energy: 0.941 local terms energy: -124.392256 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -424.913102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.913102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.797508 (E_RNA) where: Base-Base interactions energy: -308.079 where: short stacking energy: -114.837 Base-Backbone interact. energy: 1.045 local terms energy: -121.764279 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -576.795111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.795111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062949 (E_RNA) where: Base-Base interactions energy: -408.375 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.238 local terms energy: -168.449982 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.805 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: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -563.498597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836874 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.655 local terms energy: -164.268871 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -52.335 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -566.019274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.019274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.214080 (E_RNA) where: Base-Base interactions energy: -398.706 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.240 local terms energy: -167.268925 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -50.514 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: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -550.037000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.320766 (E_RNA) where: Base-Base interactions energy: -397.152 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.003 local terms energy: -153.166694 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.538 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: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -534.246556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.246556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.445495 (E_RNA) where: Base-Base interactions energy: -394.355 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.026 local terms energy: -140.064795 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.585 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: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -539.428629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.428629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.173356 (E_RNA) where: Base-Base interactions energy: -386.105 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.003 local terms energy: -154.064983 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -529.887272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.887272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.374806 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.005 local terms energy: -153.877381 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -515.115734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.115734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.214758 (E_RNA) where: Base-Base interactions energy: -373.344 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.002 local terms energy: -142.868858 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -462.487623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.487623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.329271 (E_RNA) where: Base-Base interactions energy: -343.167 where: short stacking energy: -121.556 Base-Backbone interact. energy: -0.300 local terms energy: -120.861746 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -38.298 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: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -453.713751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.713751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.449296 (E_RNA) where: Base-Base interactions energy: -336.972 where: short stacking energy: -121.673 Base-Backbone interact. energy: 1.224 local terms energy: -120.701135 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -37.162 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: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -565.081147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.081147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335745 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.001 local terms energy: -163.934649 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -51.691 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: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -567.621440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.621440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.010961 (E_RNA) where: Base-Base interactions energy: -404.365 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.002 local terms energy: -163.644582 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.877 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: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -555.191250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.191250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.280698 (E_RNA) where: Base-Base interactions energy: -401.738 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.002 local terms energy: -153.540186 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -50.709 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -550.830564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.830564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.288910 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.049 local terms energy: -152.446432 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -543.248016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.248016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.589981 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.295 local terms energy: -160.718580 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -529.050836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.050836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.473774 (E_RNA) where: Base-Base interactions energy: -392.771 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.173 local terms energy: -138.748341 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -533.688343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.688343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.111790 (E_RNA) where: Base-Base interactions energy: -380.671 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.007 local terms energy: -154.742744 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -511.956744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.956744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.297121 (E_RNA) where: Base-Base interactions energy: -374.348 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.001 local terms energy: -138.757034 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -451.581606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.581606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.477737 (E_RNA) where: Base-Base interactions energy: -337.263 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.270 local terms energy: -117.944918 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -447.773294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.773294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.967823 (E_RNA) where: Base-Base interactions energy: -329.836 where: short stacking energy: -119.161 Base-Backbone interact. energy: -0.429 local terms energy: -120.702637 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -569.582684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.582684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.734204 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.001 local terms energy: -157.840633 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.481 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: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -566.382924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.382924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.620974 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.172 local terms energy: -159.708378 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -52.577 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -557.850038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996549 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -151.108 Base-Backbone interact. energy: -0.001 local terms energy: -156.198559 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.889 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: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -544.908296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.908296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.380195 (E_RNA) where: Base-Base interactions energy: -388.696 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.010 local terms energy: -156.674029 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -47.947 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: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -550.741868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.741868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.076372 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.002 local terms energy: -159.874654 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -51.121 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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -532.708368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.708368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.373511 (E_RNA) where: Base-Base interactions energy: -385.063 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.008 local terms energy: -148.518906 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -537.159153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.159153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.384569 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.042 local terms energy: -150.062270 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -512.002054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.002054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.478055 (E_RNA) where: Base-Base interactions energy: -369.570 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.014 local terms energy: -142.894874 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -456.195511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.195511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.407862 (E_RNA) where: Base-Base interactions energy: -333.801 where: short stacking energy: -121.697 Base-Backbone interact. energy: 1.424 local terms energy: -127.030346 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -449.648881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.648881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.837527 (E_RNA) where: Base-Base interactions energy: -324.059 where: short stacking energy: -110.923 Base-Backbone interact. energy: -1.213 local terms energy: -126.565624 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -569.549779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.919881 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.156 local terms energy: -166.246540 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -51.597 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: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -563.674128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.028820 (E_RNA) where: Base-Base interactions energy: -390.221 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.000 local terms energy: -173.808067 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -50.476 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: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -564.914591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.914591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.145165 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.003 local terms energy: -158.646123 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.614 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: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -556.371822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.371822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.882028 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.000 local terms energy: -156.734210 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -51.512 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: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -540.826610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.826610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.059746 (E_RNA) where: Base-Base interactions energy: -388.506 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.003 local terms energy: -152.831502 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -523.337147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.337147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.092357 (E_RNA) where: Base-Base interactions energy: -386.385 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.216 local terms energy: -137.490674 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -531.227549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.227549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552569 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.055 local terms energy: -155.504558 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -48.679 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: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -516.393938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.393938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.969146 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.005 local terms energy: -133.824482 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -47.143 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: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -460.913509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.913509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.578450 (E_RNA) where: Base-Base interactions energy: -339.054 where: short stacking energy: -124.610 Base-Backbone interact. energy: -0.456 local terms energy: -124.068991 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -438.349727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.349727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.790620 (E_RNA) where: Base-Base interactions energy: -309.741 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.021 local terms energy: -131.028321 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -566.303584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.570158 (E_RNA) where: Base-Base interactions energy: -409.504 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.042 local terms energy: -157.023967 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.536 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: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -564.323850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.323850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.566052 (E_RNA) where: Base-Base interactions energy: -401.264 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.002 local terms energy: -163.299434 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -51.173 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: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -559.890620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.890620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.218852 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.001 local terms energy: -160.149693 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.667 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: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -558.245825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.245825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.600194 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.129 local terms energy: -163.572577 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -51.945 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: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -527.067757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.067757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.803603 (E_RNA) where: Base-Base interactions energy: -379.888 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.001 local terms energy: -147.914521 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -520.106878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.106878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.130474 (E_RNA) where: Base-Base interactions energy: -377.513 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.010 local terms energy: -143.607265 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -539.411685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.411685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.107392 (E_RNA) where: Base-Base interactions energy: -386.468 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.001 local terms energy: -153.638598 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -511.922140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.922140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.200549 (E_RNA) where: Base-Base interactions energy: -367.587 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.128 local terms energy: -144.485515 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -46.963 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: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -447.501947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.501947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.538169 (E_RNA) where: Base-Base interactions energy: -322.084 where: short stacking energy: -112.538 Base-Backbone interact. energy: -1.116 local terms energy: -127.337410 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -439.795394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.795394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.946189 (E_RNA) where: Base-Base interactions energy: -326.814 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.215 local terms energy: -117.917695 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -576.992172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668729 (E_RNA) where: Base-Base interactions energy: -409.889 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.294 local terms energy: -167.485294 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.620 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: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -565.549260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.691700 (E_RNA) where: Base-Base interactions energy: -399.645 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.240 local terms energy: -165.806925 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.389 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: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -555.457615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.457615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.879733 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -149.111 Base-Backbone interact. energy: -0.029 local terms energy: -158.882359 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.401 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: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -551.255833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.255833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665605 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.165 local terms energy: -154.690294 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -536.978970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.978970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.316999 (E_RNA) where: Base-Base interactions energy: -384.268 where: short stacking energy: -143.104 Base-Backbone interact. energy: -0.122 local terms energy: -153.423427 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -526.944041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.944041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.167166 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.235 local terms energy: -144.035669 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -526.146726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.146726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.661118 (E_RNA) where: Base-Base interactions energy: -381.646 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.002 local terms energy: -145.012853 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -46.993 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: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -523.785526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.785526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.420306 (E_RNA) where: Base-Base interactions energy: -393.431 where: short stacking energy: -153.517 Base-Backbone interact. energy: 0.357 local terms energy: -131.346077 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -50.096 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: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -458.683018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.683018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.728816 (E_RNA) where: Base-Base interactions energy: -342.898 where: short stacking energy: -122.341 Base-Backbone interact. energy: -0.206 local terms energy: -116.625247 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -36.298 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: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -439.831070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.831070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.870504 (E_RNA) where: Base-Base interactions energy: -321.910 where: short stacking energy: -114.126 Base-Backbone interact. energy: -0.242 local terms energy: -121.718364 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -575.681721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917146 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.002 local terms energy: -167.404704 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -562.769744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.769744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.008181 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.001 local terms energy: -157.970304 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -50.147 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: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -556.765744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131121 (E_RNA) where: Base-Base interactions energy: -400.114 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.002 local terms energy: -157.015559 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.472 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: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -551.568492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.568492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040791 (E_RNA) where: Base-Base interactions energy: -386.718 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.001 local terms energy: -165.322337 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -49.505 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: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -531.645658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.645658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.154507 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -146.570 Base-Backbone interact. energy: -0.001 local terms energy: -137.828726 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -47.939 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: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -547.659980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.659980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.960573 (E_RNA) where: Base-Base interactions energy: -388.906 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.004 local terms energy: -159.050517 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.645 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -524.106394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.106394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.605730 (E_RNA) where: Base-Base interactions energy: -379.887 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.008 local terms energy: -144.710937 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -504.349666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.349666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.297693 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -143.222 Base-Backbone interact. energy: 0.118 local terms energy: -133.613141 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -456.998555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.998555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.361624 (E_RNA) where: Base-Base interactions energy: -330.055 where: short stacking energy: -122.227 Base-Backbone interact. energy: 3.382 local terms energy: -133.688159 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -430.984418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.984418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.170447 (E_RNA) where: Base-Base interactions energy: -315.431 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.153 local terms energy: -118.586142 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -563.785096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.785096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.869299 (E_RNA) where: Base-Base interactions energy: -409.004 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.003 local terms energy: -154.862435 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.839 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: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -580.045908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.045908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.085397 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -156.946 Base-Backbone interact. energy: 0.029 local terms energy: -166.054637 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -559.417646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.417646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.745967 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.003 local terms energy: -152.556051 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.816 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: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -537.682389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.912693 (E_RNA) where: Base-Base interactions energy: -380.674 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.009 local terms energy: -160.229855 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -541.017598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.017598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.941760 (E_RNA) where: Base-Base interactions energy: -389.766 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.005 local terms energy: -152.171019 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -527.522145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.522145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.269301 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -146.659 Base-Backbone interact. energy: -0.001 local terms energy: -144.611963 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -525.505764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.505764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.351312 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.004 local terms energy: -147.306622 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -523.802326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.802326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.223673 (E_RNA) where: Base-Base interactions energy: -387.963 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.214 local terms energy: -136.046668 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -51.455 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: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -434.958723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.958723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.508083 (E_RNA) where: Base-Base interactions energy: -321.286 where: short stacking energy: -116.460 Base-Backbone interact. energy: 0.736 local terms energy: -118.957903 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -438.547270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.547270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.582332 (E_RNA) where: Base-Base interactions energy: -329.790 where: short stacking energy: -112.942 Base-Backbone interact. energy: 0.243 local terms energy: -113.035266 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_240-39791445_01 DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -570.166417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.166417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.364259 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.002 local terms energy: -163.834223 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -52.548 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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -565.853298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.853298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.643399 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.001 local terms energy: -163.911726 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -562.472240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.598360 (E_RNA) where: Base-Base interactions energy: -401.120 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.002 local terms energy: -161.739258 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -548.725497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.725497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.144471 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.001 local terms energy: -154.802907 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.493 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: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -543.649690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.649690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.221256 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.006 local terms energy: -157.728939 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -532.002000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.002000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.651594 (E_RNA) where: Base-Base interactions energy: -393.370 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.019 local terms energy: -139.262905 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.931 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: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -520.439929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.439929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.018717 (E_RNA) where: Base-Base interactions energy: -382.172 where: short stacking energy: -139.074 Base-Backbone interact. energy: -0.094 local terms energy: -141.129015 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -520.663448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.663448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.053831 (E_RNA) where: Base-Base interactions energy: -377.585 where: short stacking energy: -140.754 Base-Backbone interact. energy: -0.006 local terms energy: -143.462640 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.483 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: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -457.302706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.302706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.952705 (E_RNA) where: Base-Base interactions energy: -335.097 where: short stacking energy: -119.748 Base-Backbone interact. energy: 0.411 local terms energy: -127.267421 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -437.613119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.613119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.849604 (E_RNA) where: Base-Base interactions energy: -310.951 where: short stacking energy: -104.471 Base-Backbone interact. energy: 3.726 local terms energy: -132.624632 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE