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/H85-17f9c995/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H85-17f9c995/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/H85-17f9c995/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H85-17f9c995/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/H85-17f9c995/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H85-17f9c995/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/H85-17f9c995/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H85-17f9c995/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/H85-17f9c995/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H85-17f9c995/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/H85-17f9c995/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H85-17f9c995/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/H85-17f9c995/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H85-17f9c995/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/H85-17f9c995/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H85-17f9c995/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/H85-17f9c995/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H85-17f9c995/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/H85-17f9c995/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H85-17f9c995/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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -390.856377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.856377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.153048 (E_RNA) where: Base-Base interactions energy: -286.317 where: short stacking energy: -100.597 Base-Backbone interact. energy: -0.112 local terms energy: -115.992002 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -331.283431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.283431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.710763 (E_RNA) where: Base-Base interactions energy: -228.557 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.543 local terms energy: -114.611411 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 12.427 (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: 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -428.646440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.646440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.067517 (E_RNA) where: Base-Base interactions energy: -306.581 where: short stacking energy: -90.626 Base-Backbone interact. energy: -0.002 local terms energy: -125.810831 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -358.208759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.208759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.074283 (E_RNA) where: Base-Base interactions energy: -263.650 where: short stacking energy: -83.063 Base-Backbone interact. energy: -0.413 local terms energy: -100.010887 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -22.915 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -399.921719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.921719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.366813 (E_RNA) where: Base-Base interactions energy: -294.993 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.136 local terms energy: -108.450501 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -336.935499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.935499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.240953 (E_RNA) where: Base-Base interactions energy: -243.387 where: short stacking energy: -87.441 Base-Backbone interact. energy: 0.128 local terms energy: -109.071825 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 15.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -359.411753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.411753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.337016 (E_RNA) where: Base-Base interactions energy: -278.245 where: short stacking energy: -103.234 Base-Backbone interact. energy: -0.488 local terms energy: -96.604636 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 15.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -367.990068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.990068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.689778 (E_RNA) where: Base-Base interactions energy: -279.229 where: short stacking energy: -100.734 Base-Backbone interact. energy: -0.540 local terms energy: -100.920615 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -445.184503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.184503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.838141 (E_RNA) where: Base-Base interactions energy: -322.739 where: short stacking energy: -97.708 Base-Backbone interact. energy: -0.004 local terms energy: -127.095643 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 4.654 (S_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: 5 Temperature: 1.000000 Total energy: -402.655609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.655609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.763251 (E_RNA) where: Base-Base interactions energy: -284.179 where: short stacking energy: -91.645 Base-Backbone interact. energy: -0.924 local terms energy: -126.431928 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -429.966561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.966561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.973494 (E_RNA) where: Base-Base interactions energy: -316.723 where: short stacking energy: -110.443 Base-Backbone interact. energy: -0.060 local terms energy: -120.190326 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -379.789790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.789790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.720512 (E_RNA) where: Base-Base interactions energy: -274.442 where: short stacking energy: -95.413 Base-Backbone interact. energy: -0.898 local terms energy: -110.380409 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -320.872057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.872057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.732313 (E_RNA) where: Base-Base interactions energy: -231.555 where: short stacking energy: -90.318 Base-Backbone interact. energy: 1.007 local terms energy: -109.184228 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 18.860 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -376.380586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.380586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.506119 (E_RNA) where: Base-Base interactions energy: -270.069 where: short stacking energy: -103.390 Base-Backbone interact. energy: -0.367 local terms energy: -117.070273 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -442.577482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.577482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.857388 (E_RNA) where: Base-Base interactions energy: -318.917 where: short stacking energy: -113.328 Base-Backbone interact. energy: 0.336 local terms energy: -128.276795 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 4.280 (S_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: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -449.792332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.792332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.767431 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -90.918 Base-Backbone interact. energy: 0.536 local terms energy: -121.610051 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -431.202576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.202576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.699987 (E_RNA) where: Base-Base interactions energy: -307.168 where: short stacking energy: -110.911 Base-Backbone interact. energy: -1.341 local terms energy: -134.191302 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -384.178261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.178261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.508273 (E_RNA) where: Base-Base interactions energy: -278.837 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.805 local terms energy: -114.505720 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -366.883679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.883679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.849379 (E_RNA) where: Base-Base interactions energy: -270.976 where: short stacking energy: -94.898 Base-Backbone interact. energy: -1.078 local terms energy: -104.795471 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -443.454088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.454088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.332311 (E_RNA) where: Base-Base interactions energy: -327.484 where: short stacking energy: -127.378 Base-Backbone interact. energy: -0.622 local terms energy: -124.226176 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 8.878 (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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -341.242888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.242888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.774077 (E_RNA) where: Base-Base interactions energy: -239.595 where: short stacking energy: -88.647 Base-Backbone interact. energy: -0.021 local terms energy: -119.176497 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 17.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -448.023403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.023403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.633274 (E_RNA) where: Base-Base interactions energy: -332.782 where: short stacking energy: -123.426 Base-Backbone interact. energy: -0.137 local terms energy: -118.714287 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -482.697569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.697569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.811690 (E_RNA) where: Base-Base interactions energy: -350.624 where: short stacking energy: -126.065 Base-Backbone interact. energy: -0.100 local terms energy: -134.086829 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -444.288121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.288121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.685532 (E_RNA) where: Base-Base interactions energy: -316.636 where: short stacking energy: -97.816 Base-Backbone interact. energy: -0.002 local terms energy: -130.047072 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -424.914316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.914316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.315049 (E_RNA) where: Base-Base interactions energy: -323.392 where: short stacking energy: -107.478 Base-Backbone interact. energy: -1.266 local terms energy: -107.282306 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -425.131784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.131784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.258020 (E_RNA) where: Base-Base interactions energy: -312.251 where: short stacking energy: -117.829 Base-Backbone interact. energy: -0.506 local terms energy: -119.501315 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -356.232114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.232114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.087849 (E_RNA) where: Base-Base interactions energy: -246.672 where: short stacking energy: -96.128 Base-Backbone interact. energy: 0.823 local terms energy: -123.238292 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 12.856 (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: 7 Temperature: 1.250000 Total energy: -439.543375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.543375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.959702 (E_RNA) where: Base-Base interactions energy: -332.866 where: short stacking energy: -123.576 Base-Backbone interact. energy: -0.140 local terms energy: -112.953254 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -338.516888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.516888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.622944 (E_RNA) where: Base-Base interactions energy: -254.719 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.075 local terms energy: -99.829498 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 16.106 (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: 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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -509.213607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.213607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541100 (E_RNA) where: Base-Base interactions energy: -367.207 where: short stacking energy: -131.923 Base-Backbone interact. energy: -0.081 local terms energy: -143.252629 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -457.449994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.449994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.780027 (E_RNA) where: Base-Base interactions energy: -325.580 where: short stacking energy: -111.400 Base-Backbone interact. energy: -1.122 local terms energy: -135.077495 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 4.330 (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: 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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -432.053290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.053290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.875292 (E_RNA) where: Base-Base interactions energy: -313.989 where: short stacking energy: -97.543 Base-Backbone interact. energy: -0.128 local terms energy: -123.758696 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -426.156216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.156216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.651490 (E_RNA) where: Base-Base interactions energy: -317.586 where: short stacking energy: -126.362 Base-Backbone interact. energy: -2.074 local terms energy: -117.992271 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 11.495 (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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -456.013410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.013410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.619024 (E_RNA) where: Base-Base interactions energy: -340.020 where: short stacking energy: -119.880 Base-Backbone interact. energy: -0.626 local terms energy: -126.972847 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 11.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -428.509284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.509284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.614824 (E_RNA) where: Base-Base interactions energy: -308.471 where: short stacking energy: -112.262 Base-Backbone interact. energy: -0.660 local terms energy: -129.483496 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 10.106 (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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -348.954523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.954523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.482529 (E_RNA) where: Base-Base interactions energy: -260.246 where: short stacking energy: -94.608 Base-Backbone interact. energy: -0.574 local terms energy: -103.662262 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 15.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -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: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -430.314737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.314737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.693075 (E_RNA) where: Base-Base interactions energy: -315.775 where: short stacking energy: -110.162 Base-Backbone interact. energy: -0.011 local terms energy: -114.906491 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -37.714 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: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -512.803559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.803559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.925703 (E_RNA) where: Base-Base interactions energy: -365.768 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.641 local terms energy: -147.517050 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -437.874657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.874657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.058072 (E_RNA) where: Base-Base interactions energy: -316.727 where: short stacking energy: -117.995 Base-Backbone interact. energy: -0.334 local terms energy: -125.997222 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.988621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.988621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.216870 (E_RNA) where: Base-Base interactions energy: -342.877 where: short stacking energy: -141.085 Base-Backbone interact. energy: -0.077 local terms energy: -138.262796 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 8.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -411.213809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.213809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.926524 (E_RNA) where: Base-Base interactions energy: -299.182 where: short stacking energy: -86.338 Base-Backbone interact. energy: -0.010 local terms energy: -115.734651 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 3.713 (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: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -472.958123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.958123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.821063 (E_RNA) where: Base-Base interactions energy: -348.832 where: short stacking energy: -124.380 Base-Backbone interact. energy: -0.604 local terms energy: -127.384424 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -436.880349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.880349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.063596 (E_RNA) where: Base-Base interactions energy: -320.820 where: short stacking energy: -122.275 Base-Backbone interact. energy: 0.581 local terms energy: -126.825043 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -374.165658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.165658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.742197 (E_RNA) where: Base-Base interactions energy: -277.445 where: short stacking energy: -95.609 Base-Backbone interact. energy: -0.658 local terms energy: -106.639251 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -482.756733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.756733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.135404 (E_RNA) where: Base-Base interactions energy: -359.619 where: short stacking energy: -133.432 Base-Backbone interact. energy: -0.208 local terms energy: -123.307984 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -39.303 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: 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -502.029000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.029000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.445410 (E_RNA) where: Base-Base interactions energy: -354.273 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.003 local terms energy: -150.168789 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -472.694393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.694393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.973699 (E_RNA) where: Base-Base interactions energy: -339.310 where: short stacking energy: -127.985 Base-Backbone interact. energy: -0.490 local terms energy: -142.173685 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -437.357092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.357092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.447980 (E_RNA) where: Base-Base interactions energy: -304.090 where: short stacking energy: -105.469 Base-Backbone interact. energy: -0.481 local terms energy: -138.876257 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -466.055296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.055296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.150520 (E_RNA) where: Base-Base interactions energy: -341.635 where: short stacking energy: -122.471 Base-Backbone interact. energy: -0.878 local terms energy: -126.637691 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 3.095 (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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -387.993676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.993676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.663838 (E_RNA) where: Base-Base interactions energy: -287.705 where: short stacking energy: -101.060 Base-Backbone interact. energy: -0.005 local terms energy: -107.953817 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -398.593487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.593487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.033035 (E_RNA) where: Base-Base interactions energy: -294.747 where: short stacking energy: -105.644 Base-Backbone interact. energy: -1.028 local terms energy: -110.258134 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 7.440 (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: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -479.746689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.746689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.983589 (E_RNA) where: Base-Base interactions energy: -346.631 where: short stacking energy: -128.136 Base-Backbone interact. energy: -0.121 local terms energy: -134.232231 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -336.179860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.179860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.848053 (E_RNA) where: Base-Base interactions energy: -241.089 where: short stacking energy: -82.418 Base-Backbone interact. energy: 4.871 local terms energy: -114.630021 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 14.668 (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: 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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -510.476914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.445472 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.022 local terms energy: -146.686577 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -465.795885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.795885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.646476 (E_RNA) where: Base-Base interactions energy: -329.124 where: short stacking energy: -116.242 Base-Backbone interact. energy: 0.322 local terms energy: -142.843947 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -492.328117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.328117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.194072 (E_RNA) where: Base-Base interactions energy: -365.335 where: short stacking energy: -126.719 Base-Backbone interact. energy: -0.894 local terms energy: -129.964826 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -41.322 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -436.880194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.880194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.867662 (E_RNA) where: Base-Base interactions energy: -333.644 where: short stacking energy: -121.785 Base-Backbone interact. energy: -2.125 local terms energy: -108.099191 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -410.990354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.990354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.598534 (E_RNA) where: Base-Base interactions energy: -305.723 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.542 local terms energy: -114.333390 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 9.608 (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: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -478.049508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.049508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.623826 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -126.781 Base-Backbone interact. energy: 2.463 local terms energy: -126.496689 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -417.132827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.132827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.053766 (E_RNA) where: Base-Base interactions energy: -297.391 where: short stacking energy: -109.715 Base-Backbone interact. energy: 0.562 local terms energy: -129.225018 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -297.723388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.723388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.099059 (E_RNA) where: Base-Base interactions energy: -220.328 where: short stacking energy: -77.620 Base-Backbone interact. energy: -0.525 local terms energy: -101.245996 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 24.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -515.506638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.506638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.059182 (E_RNA) where: Base-Base interactions energy: -373.356 where: short stacking energy: -130.823 Base-Backbone interact. energy: -0.001 local terms energy: -144.701708 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -37.766 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: 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -498.634221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.634221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.124401 (E_RNA) where: Base-Base interactions energy: -363.385 where: short stacking energy: -125.609 Base-Backbone interact. energy: -0.597 local terms energy: -137.141773 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -456.391292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.391292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.839503 (E_RNA) where: Base-Base interactions energy: -326.983 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.456 local terms energy: -137.400750 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -421.826020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.826020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.952070 (E_RNA) where: Base-Base interactions energy: -305.951 where: short stacking energy: -115.455 Base-Backbone interact. energy: 0.228 local terms energy: -122.228910 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -480.259051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.259051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.070703 (E_RNA) where: Base-Base interactions energy: -353.722 where: short stacking energy: -126.584 Base-Backbone interact. energy: 0.389 local terms energy: -127.737441 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -41.315 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: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -384.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.741328 (E_RNA) where: Base-Base interactions energy: -284.121 where: short stacking energy: -86.580 Base-Backbone interact. energy: 0.201 local terms energy: -110.821909 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -424.048574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.048574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.646770 (E_RNA) where: Base-Base interactions energy: -311.153 where: short stacking energy: -107.610 Base-Backbone interact. energy: -1.106 local terms energy: -115.386849 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -286.965496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.965496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.048020 (E_RNA) where: Base-Base interactions energy: -197.448 where: short stacking energy: -74.787 Base-Backbone interact. energy: -1.447 local terms energy: -109.153054 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 21.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -504.370907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.370907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.269918 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -130.402 Base-Backbone interact. energy: -0.020 local terms energy: -139.378914 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -518.002426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.002426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.067545 (E_RNA) where: Base-Base interactions energy: -368.721 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.030 local terms energy: -150.316481 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -38.768 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -499.197133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.197133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.479811 (E_RNA) where: Base-Base interactions energy: -363.653 where: short stacking energy: -121.607 Base-Backbone interact. energy: -0.697 local terms energy: -137.129489 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -444.596979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.596979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.031321 (E_RNA) where: Base-Base interactions energy: -313.512 where: short stacking energy: -107.997 Base-Backbone interact. energy: -0.012 local terms energy: -135.507452 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -488.546781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.546781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.658575 (E_RNA) where: Base-Base interactions energy: -344.422 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.100 local terms energy: -145.136649 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -412.266004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.266004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.227301 (E_RNA) where: Base-Base interactions energy: -299.593 where: short stacking energy: -116.969 Base-Backbone interact. energy: -0.411 local terms energy: -127.223250 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 14.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -405.576798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.576798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.239664 (E_RNA) where: Base-Base interactions energy: -300.962 where: short stacking energy: -108.042 Base-Backbone interact. energy: -0.314 local terms energy: -112.963546 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -370.849591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.849591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.004970 (E_RNA) where: Base-Base interactions energy: -279.334 where: short stacking energy: -86.693 Base-Backbone interact. energy: -0.414 local terms energy: -95.257634 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -352.337191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.337191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.505247 (E_RNA) where: Base-Base interactions energy: -256.315 where: short stacking energy: -99.898 Base-Backbone interact. energy: -0.874 local terms energy: -103.315695 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -521.964064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.964064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.442716 (E_RNA) where: Base-Base interactions energy: -373.665 where: short stacking energy: -135.574 Base-Backbone interact. energy: 0.530 local terms energy: -151.308115 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -501.120679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.120679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.990043 (E_RNA) where: Base-Base interactions energy: -359.132 where: short stacking energy: -135.577 Base-Backbone interact. energy: -0.313 local terms energy: -144.545219 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -499.773977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.773977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.056532 (E_RNA) where: Base-Base interactions energy: -361.945 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.663 local terms energy: -137.449001 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -41.688 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: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -488.759204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.759204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.039800 (E_RNA) where: Base-Base interactions energy: -361.237 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.205 local terms energy: -129.597301 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -36.653 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: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -494.960511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.501362 (E_RNA) where: Base-Base interactions energy: -357.004 where: short stacking energy: -128.402 Base-Backbone interact. energy: -0.051 local terms energy: -139.446242 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -430.108096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.108096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.164662 (E_RNA) where: Base-Base interactions energy: -317.439 where: short stacking energy: -112.149 Base-Backbone interact. energy: -0.447 local terms energy: -121.278443 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -428.524129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.524129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.259403 (E_RNA) where: Base-Base interactions energy: -318.403 where: short stacking energy: -111.268 Base-Backbone interact. energy: -0.268 local terms energy: -116.587981 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -428.989331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.989331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.944449 (E_RNA) where: Base-Base interactions energy: -312.108 where: short stacking energy: -108.630 Base-Backbone interact. energy: -0.033 local terms energy: -121.803111 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -383.175248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.175248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.576298 (E_RNA) where: Base-Base interactions energy: -280.671 where: short stacking energy: -95.989 Base-Backbone interact. energy: -0.374 local terms energy: -116.531282 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 14.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -379.706447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.706447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.914577 (E_RNA) where: Base-Base interactions energy: -274.142 where: short stacking energy: -96.368 Base-Backbone interact. energy: 0.930 local terms energy: -116.702691 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 10.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -532.942109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.942109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.535713 (E_RNA) where: Base-Base interactions energy: -382.386 where: short stacking energy: -136.650 Base-Backbone interact. energy: 0.249 local terms energy: -152.398723 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -497.781091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.781091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.582646 (E_RNA) where: Base-Base interactions energy: -369.794 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.523 local terms energy: -132.265172 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -492.182935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.182935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.560311 (E_RNA) where: Base-Base interactions energy: -350.397 where: short stacking energy: -133.599 Base-Backbone interact. energy: 0.160 local terms energy: -147.323282 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -499.574416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.574416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.184795 (E_RNA) where: Base-Base interactions energy: -364.566 where: short stacking energy: -131.977 Base-Backbone interact. energy: -0.029 local terms energy: -136.590540 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -477.645614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.645614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.946982 (E_RNA) where: Base-Base interactions energy: -344.829 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.278 local terms energy: -133.839667 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -468.370784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.370784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.701054 (E_RNA) where: Base-Base interactions energy: -338.328 where: short stacking energy: -117.800 Base-Backbone interact. energy: -0.029 local terms energy: -132.344017 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -35.011 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: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -417.322989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.322989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.937255 (E_RNA) where: Base-Base interactions energy: -307.531 where: short stacking energy: -110.897 Base-Backbone interact. energy: 0.299 local terms energy: -122.704577 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 12.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -457.698101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.698101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.653216 (E_RNA) where: Base-Base interactions energy: -317.339 where: short stacking energy: -124.038 Base-Backbone interact. energy: -1.222 local terms energy: -145.092424 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -386.197585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.197585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.851782 (E_RNA) where: Base-Base interactions energy: -277.290 where: short stacking energy: -91.957 Base-Backbone interact. energy: -0.117 local terms energy: -117.444181 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -420.882762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.882762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.778432 (E_RNA) where: Base-Base interactions energy: -323.072 where: short stacking energy: -115.473 Base-Backbone interact. energy: -1.020 local terms energy: -103.686529 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -4.941 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -515.400358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473202 (E_RNA) where: Base-Base interactions energy: -368.058 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.930 local terms energy: -147.485802 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -514.867005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.867005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.181695 (E_RNA) where: Base-Base interactions energy: -362.513 where: short stacking energy: -128.602 Base-Backbone interact. energy: 0.287 local terms energy: -153.955705 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -513.542513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.542513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.177589 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -134.999 Base-Backbone interact. energy: -0.007 local terms energy: -140.572965 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -498.278308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.278308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.805655 (E_RNA) where: Base-Base interactions energy: -366.457 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.284 local terms energy: -139.064608 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -463.331841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.331841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.159407 (E_RNA) where: Base-Base interactions energy: -339.106 where: short stacking energy: -104.570 Base-Backbone interact. energy: -0.033 local terms energy: -128.019599 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -485.170366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.170366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.190749 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -125.459 Base-Backbone interact. energy: -0.294 local terms energy: -135.727075 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -451.198580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.198580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.885067 (E_RNA) where: Base-Base interactions energy: -311.238 where: short stacking energy: -110.932 Base-Backbone interact. energy: -0.335 local terms energy: -144.311878 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -410.545276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.545276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.610308 (E_RNA) where: Base-Base interactions energy: -306.717 where: short stacking energy: -110.980 Base-Backbone interact. energy: 1.860 local terms energy: -111.753593 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 6.065 (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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -438.268592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.268592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.396557 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -120.967 Base-Backbone interact. energy: -0.287 local terms energy: -121.658858 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -379.402566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.402566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.821840 (E_RNA) where: Base-Base interactions energy: -282.597 where: short stacking energy: -95.693 Base-Backbone interact. energy: -1.104 local terms energy: -107.121120 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -507.428679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.428679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.019082 (E_RNA) where: Base-Base interactions energy: -372.687 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.759 local terms energy: -134.573669 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -533.527412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.527412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349534 (E_RNA) where: Base-Base interactions energy: -385.194 where: short stacking energy: -137.940 Base-Backbone interact. energy: 0.110 local terms energy: -149.264815 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -522.546227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.546227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.950910 (E_RNA) where: Base-Base interactions energy: -372.592 where: short stacking energy: -132.543 Base-Backbone interact. energy: -0.162 local terms energy: -150.197551 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -44.686 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: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -471.980418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.980418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.096636 (E_RNA) where: Base-Base interactions energy: -347.935 where: short stacking energy: -119.529 Base-Backbone interact. energy: -1.000 local terms energy: -125.161218 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -36.797 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -472.069855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.069855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.290360 (E_RNA) where: Base-Base interactions energy: -347.501 where: short stacking energy: -124.096 Base-Backbone interact. energy: -0.022 local terms energy: -128.767499 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 4.221 (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: 17 Temperature: 1.150000 Total energy: -473.918781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.918781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.656806 (E_RNA) where: Base-Base interactions energy: -354.294 where: short stacking energy: -120.183 Base-Backbone interact. energy: -0.258 local terms energy: -121.104943 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -466.121401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.121401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.478033 (E_RNA) where: Base-Base interactions energy: -333.922 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.410 local terms energy: -134.145950 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -448.017141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.017141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.324512 (E_RNA) where: Base-Base interactions energy: -320.992 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.283 local terms energy: -134.174257 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -392.875499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.875499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.524004 (E_RNA) where: Base-Base interactions energy: -283.889 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.349 local terms energy: -117.285612 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 8.649 (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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -390.456015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.456015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.758297 (E_RNA) where: Base-Base interactions energy: -284.324 where: short stacking energy: -93.020 Base-Backbone interact. energy: -0.185 local terms energy: -112.249332 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -525.459725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.459725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.989537 (E_RNA) where: Base-Base interactions energy: -376.794 where: short stacking energy: -141.043 Base-Backbone interact. energy: 0.122 local terms energy: -150.317807 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -510.529388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.529388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.248972 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -134.139 Base-Backbone interact. energy: -0.746 local terms energy: -142.164276 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -40.703 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -484.404225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.404225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.775613 (E_RNA) where: Base-Base interactions energy: -350.757 where: short stacking energy: -127.979 Base-Backbone interact. energy: -0.247 local terms energy: -136.771624 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 3.371 (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: 18 Temperature: 1.050000 Total energy: -527.355836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.355836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.038631 (E_RNA) where: Base-Base interactions energy: -370.414 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.012 local terms energy: -157.612777 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -47.313 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: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -487.797403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.797403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.376932 (E_RNA) where: Base-Base interactions energy: -351.684 where: short stacking energy: -124.937 Base-Backbone interact. energy: -0.265 local terms energy: -137.428523 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -39.013 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: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -468.947555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.947555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.890276 (E_RNA) where: Base-Base interactions energy: -334.096 where: short stacking energy: -121.041 Base-Backbone interact. energy: -0.087 local terms energy: -139.707527 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -457.520241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.520241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.313784 (E_RNA) where: Base-Base interactions energy: -333.683 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.145 local terms energy: -127.485988 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -463.063037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.063037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.562533 (E_RNA) where: Base-Base interactions energy: -339.469 where: short stacking energy: -120.987 Base-Backbone interact. energy: -0.478 local terms energy: -124.615579 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -39.405 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: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -381.151930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.151930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.397033 (E_RNA) where: Base-Base interactions energy: -288.002 where: short stacking energy: -100.780 Base-Backbone interact. energy: 1.167 local terms energy: -106.562326 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 12.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -409.052820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.052820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.431399 (E_RNA) where: Base-Base interactions energy: -284.883 where: short stacking energy: -105.438 Base-Backbone interact. energy: -0.009 local terms energy: -129.665133 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -521.572158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.572158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.153125 (E_RNA) where: Base-Base interactions energy: -377.076 where: short stacking energy: -139.440 Base-Backbone interact. energy: 2.627 local terms energy: -148.703859 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -484.560322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.560322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.824674 (E_RNA) where: Base-Base interactions energy: -355.247 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.201 local terms energy: -133.376125 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -506.688478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.688478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.669747 (E_RNA) where: Base-Base interactions energy: -368.014 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.968 local terms energy: -141.687752 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -40.811 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -489.650439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.650439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.067227 (E_RNA) where: Base-Base interactions energy: -348.556 where: short stacking energy: -123.472 Base-Backbone interact. energy: -0.737 local terms energy: -140.773738 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -37.809 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -533.596664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.596664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.060519 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.002 local terms energy: -144.436283 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -478.340463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.340463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.419840 (E_RNA) where: Base-Base interactions energy: -347.439 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.627 local terms energy: -136.353429 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -457.889226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.889226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.997334 (E_RNA) where: Base-Base interactions energy: -337.828 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.106 local terms energy: -122.063252 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -445.599136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.599136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.941515 (E_RNA) where: Base-Base interactions energy: -317.316 where: short stacking energy: -114.038 Base-Backbone interact. energy: -0.211 local terms energy: -133.460151 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -373.970702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.970702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.262997 (E_RNA) where: Base-Base interactions energy: -267.161 where: short stacking energy: -97.433 Base-Backbone interact. energy: 0.210 local terms energy: -116.312166 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 9.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -412.429693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.429693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.002912 (E_RNA) where: Base-Base interactions energy: -298.047 where: short stacking energy: -106.639 Base-Backbone interact. energy: -0.312 local terms energy: -121.283045 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -532.232621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.232621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.756299 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -139.233 Base-Backbone interact. energy: 2.084 local terms energy: -146.068041 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -38.892 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -485.374289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.374289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.192002 (E_RNA) where: Base-Base interactions energy: -350.881 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.432 local terms energy: -136.878802 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -504.377832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.377832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.122102 (E_RNA) where: Base-Base interactions energy: -374.616 where: short stacking energy: -140.064 Base-Backbone interact. energy: -2.253 local terms energy: -132.253275 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -41.072 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -496.039222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.039222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.828641 (E_RNA) where: Base-Base interactions energy: -357.846 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.303 local terms energy: -139.679153 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -480.144038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.144038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.783112 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -137.108 Base-Backbone interact. energy: 0.096 local terms energy: -119.007070 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -534.231120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.231120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.699239 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.002 local terms energy: -145.061694 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -46.189 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -453.803992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.803992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.206618 (E_RNA) where: Base-Base interactions energy: -340.278 where: short stacking energy: -118.026 Base-Backbone interact. energy: -0.853 local terms energy: -116.075598 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -459.516358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.516358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.304788 (E_RNA) where: Base-Base interactions energy: -319.133 where: short stacking energy: -111.313 Base-Backbone interact. energy: -0.269 local terms energy: -142.902024 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -36.787 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -436.497906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.497906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.254005 (E_RNA) where: Base-Base interactions energy: -308.164 where: short stacking energy: -111.327 Base-Backbone interact. energy: -0.067 local terms energy: -135.379792 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -369.750559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.750559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.846602 (E_RNA) where: Base-Base interactions energy: -262.717 where: short stacking energy: -79.206 Base-Backbone interact. energy: -0.148 local terms energy: -109.981621 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -526.311095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.311095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.626685 (E_RNA) where: Base-Base interactions energy: -382.041 where: short stacking energy: -140.433 Base-Backbone interact. energy: 1.129 local terms energy: -145.714421 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -36.732 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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -518.006956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.006956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.231303 (E_RNA) where: Base-Base interactions energy: -382.035 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.789 local terms energy: -139.987161 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -475.705542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.705542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.045664 (E_RNA) where: Base-Base interactions energy: -350.338 where: short stacking energy: -126.724 Base-Backbone interact. energy: -0.019 local terms energy: -128.689394 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -487.924040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.924040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.513189 (E_RNA) where: Base-Base interactions energy: -346.223 where: short stacking energy: -135.469 Base-Backbone interact. energy: -0.364 local terms energy: -146.926495 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -491.535597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.535597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.698661 (E_RNA) where: Base-Base interactions energy: -353.725 where: short stacking energy: -127.785 Base-Backbone interact. energy: -0.181 local terms energy: -140.793066 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -542.626578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.626578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.823383 (E_RNA) where: Base-Base interactions energy: -395.916 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.001 local terms energy: -146.906734 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -47.059 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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -456.962678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.962678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.278647 (E_RNA) where: Base-Base interactions energy: -326.149 where: short stacking energy: -119.725 Base-Backbone interact. energy: -0.398 local terms energy: -133.731803 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -424.853001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.853001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.810944 (E_RNA) where: Base-Base interactions energy: -327.116 where: short stacking energy: -114.539 Base-Backbone interact. energy: 6.633 local terms energy: -108.328123 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -29.792 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: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -437.525927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.525927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.506252 (E_RNA) where: Base-Base interactions energy: -323.322 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.005 local terms energy: -119.179527 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -354.748486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.748486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.095845 (E_RNA) where: Base-Base interactions energy: -264.803 where: short stacking energy: -94.964 Base-Backbone interact. energy: -1.053 local terms energy: -99.239746 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 10.347 (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: 22 Temperature: 0.900000 Total energy: -530.137265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.137265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.523528 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -135.182 Base-Backbone interact. energy: -1.885 local terms energy: -149.903241 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -527.258483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.258483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.082833 (E_RNA) where: Base-Base interactions energy: -385.569 where: short stacking energy: -142.992 Base-Backbone interact. energy: -1.425 local terms energy: -143.089209 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -496.524973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.524973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.975049 (E_RNA) where: Base-Base interactions energy: -371.201 where: short stacking energy: -135.377 Base-Backbone interact. energy: -0.261 local terms energy: -131.512842 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -472.073333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.073333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.697794 (E_RNA) where: Base-Base interactions energy: -338.574 where: short stacking energy: -126.849 Base-Backbone interact. energy: 0.414 local terms energy: -135.537833 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -538.361987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.361987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084657 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.049 local terms energy: -153.625996 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -484.089764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.089764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.684066 (E_RNA) where: Base-Base interactions energy: -346.887 where: short stacking energy: -129.843 Base-Backbone interact. energy: -0.399 local terms energy: -141.398106 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -467.386566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.386566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.616576 (E_RNA) where: Base-Base interactions energy: -349.093 where: short stacking energy: -126.636 Base-Backbone interact. energy: -1.038 local terms energy: -126.485411 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -425.578974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.578974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.678320 (E_RNA) where: Base-Base interactions energy: -299.909 where: short stacking energy: -104.872 Base-Backbone interact. energy: -0.008 local terms energy: -132.761016 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -423.221657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.221657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.732649 (E_RNA) where: Base-Base interactions energy: -306.822 where: short stacking energy: -112.195 Base-Backbone interact. energy: -0.908 local terms energy: -127.002232 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 11.511 (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: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -353.896000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.896000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.409360 (E_RNA) where: Base-Base interactions energy: -246.923 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.192 local terms energy: -118.293969 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 11.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -526.169338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.169338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.330269 (E_RNA) where: Base-Base interactions energy: -375.623 where: short stacking energy: -135.407 Base-Backbone interact. energy: 0.745 local terms energy: -152.451946 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -508.662872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.662872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.789754 (E_RNA) where: Base-Base interactions energy: -367.040 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.764 local terms energy: -146.986058 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -523.968399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.968399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.119157 (E_RNA) where: Base-Base interactions energy: -375.131 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.676 local terms energy: -151.312708 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -45.208 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: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -541.408616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.408616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.764958 (E_RNA) where: Base-Base interactions energy: -392.593 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.002 local terms energy: -149.534798 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -461.186891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.186891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.306883 (E_RNA) where: Base-Base interactions energy: -329.339 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.007 local terms energy: -133.961278 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -463.717329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.717329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.297591 (E_RNA) where: Base-Base interactions energy: -335.991 where: short stacking energy: -119.591 Base-Backbone interact. energy: 0.268 local terms energy: -132.574376 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 4.580 (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: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -461.805239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.805239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.041875 (E_RNA) where: Base-Base interactions energy: -338.663 where: short stacking energy: -127.425 Base-Backbone interact. energy: -0.351 local terms energy: -127.027600 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -438.609079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.609079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.325176 (E_RNA) where: Base-Base interactions energy: -322.707 where: short stacking energy: -112.657 Base-Backbone interact. energy: -0.022 local terms energy: -121.595753 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -435.897820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.897820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.308818 (E_RNA) where: Base-Base interactions energy: -303.338 where: short stacking energy: -107.442 Base-Backbone interact. energy: -0.704 local terms energy: -136.276920 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -358.691248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.691248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.593250 (E_RNA) where: Base-Base interactions energy: -254.005 where: short stacking energy: -84.702 Base-Backbone interact. energy: -0.394 local terms energy: -114.194208 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -527.175889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.175889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.702523 (E_RNA) where: Base-Base interactions energy: -384.247 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.501 local terms energy: -148.954359 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -528.117774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.117774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.803376 (E_RNA) where: Base-Base interactions energy: -384.617 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.296 local terms energy: -143.890763 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -38.707 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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -567.049298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.049298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.425298 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.001 local terms energy: -164.039975 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -526.332264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.332264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.620827 (E_RNA) where: Base-Base interactions energy: -375.922 where: short stacking energy: -141.993 Base-Backbone interact. energy: -0.808 local terms energy: -150.890413 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -477.099019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.099019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.206637 (E_RNA) where: Base-Base interactions energy: -337.231 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.224 local terms energy: -144.751234 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -451.961929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.961929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.363463 (E_RNA) where: Base-Base interactions energy: -327.979 where: short stacking energy: -104.542 Base-Backbone interact. energy: 0.577 local terms energy: -128.962026 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -36.023 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: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -449.939254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.939254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.096949 (E_RNA) where: Base-Base interactions energy: -323.620 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.300 local terms energy: -130.658957 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -469.696901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.696901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.574759 (E_RNA) where: Base-Base interactions energy: -347.595 where: short stacking energy: -124.112 Base-Backbone interact. energy: -0.169 local terms energy: -125.810669 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -389.739968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.739968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.543214 (E_RNA) where: Base-Base interactions energy: -275.292 where: short stacking energy: -83.240 Base-Backbone interact. energy: -0.228 local terms energy: -119.023219 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -340.021957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.021957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.258275 (E_RNA) where: Base-Base interactions energy: -233.347 where: short stacking energy: -75.288 Base-Backbone interact. energy: 2.413 local terms energy: -116.324055 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -524.018041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.018041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.260732 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -133.712 Base-Backbone interact. energy: -1.476 local terms energy: -151.463551 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -574.224068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.224068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771917 (E_RNA) where: Base-Base interactions energy: -407.804 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.000 local terms energy: -166.967525 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -51.299 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: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -525.637856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.637856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753644 (E_RNA) where: Base-Base interactions energy: -379.783 where: short stacking energy: -140.601 Base-Backbone interact. energy: 0.500 local terms energy: -148.470696 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -42.171 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: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -526.250372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.250372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.601101 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -142.190 Base-Backbone interact. energy: 3.729 local terms energy: -141.116244 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -43.676 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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -477.955163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.955163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.080848 (E_RNA) where: Base-Base interactions energy: -356.551 where: short stacking energy: -125.974 Base-Backbone interact. energy: 0.231 local terms energy: -132.852276 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 11.126 (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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -464.300211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.300211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.848848 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.154 local terms energy: -139.490186 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -437.861341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.861341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.452560 (E_RNA) where: Base-Base interactions energy: -318.496 where: short stacking energy: -107.901 Base-Backbone interact. energy: -0.076 local terms energy: -125.880282 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 6.591 (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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -456.058162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.058162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.121892 (E_RNA) where: Base-Base interactions energy: -344.199 where: short stacking energy: -125.781 Base-Backbone interact. energy: 0.516 local terms energy: -120.439206 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -410.473884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.473884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.421047 (E_RNA) where: Base-Base interactions energy: -293.607 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.045 local terms energy: -124.225222 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 5.947 (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: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -323.457090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.457090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.385811 (E_RNA) where: Base-Base interactions energy: -240.974 where: short stacking energy: -83.685 Base-Backbone interact. energy: 0.716 local terms energy: -94.127638 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 10.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -571.399738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107721 (E_RNA) where: Base-Base interactions energy: -411.084 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.001 local terms energy: -161.022423 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -51.586 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: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -505.504684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.504684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.588131 (E_RNA) where: Base-Base interactions energy: -377.479 where: short stacking energy: -135.210 Base-Backbone interact. energy: 0.337 local terms energy: -134.445953 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -534.948403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.948403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.230780 (E_RNA) where: Base-Base interactions energy: -384.916 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.516 local terms energy: -149.799351 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -43.570 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: 26 Temperature: 1.050000 Total energy: -500.229293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.229293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.006375 (E_RNA) where: Base-Base interactions energy: -354.555 where: short stacking energy: -131.604 Base-Backbone interact. energy: 0.225 local terms energy: -147.675886 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -476.505566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.505566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.166947 (E_RNA) where: Base-Base interactions energy: -346.849 where: short stacking energy: -123.107 Base-Backbone interact. energy: -0.459 local terms energy: -131.859193 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -469.034103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.034103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.223689 (E_RNA) where: Base-Base interactions energy: -332.352 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.382 local terms energy: -140.490165 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -444.836338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.836338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.089407 (E_RNA) where: Base-Base interactions energy: -317.834 where: short stacking energy: -113.853 Base-Backbone interact. energy: 0.621 local terms energy: -130.876897 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -435.563910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.563910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.153456 (E_RNA) where: Base-Base interactions energy: -326.136 where: short stacking energy: -107.574 Base-Backbone interact. energy: 0.604 local terms energy: -114.621950 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 4.590 (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: 26 Temperature: 1.300000 Total energy: -413.832367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.832367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.242865 (E_RNA) where: Base-Base interactions energy: -317.692 where: short stacking energy: -108.433 Base-Backbone interact. energy: 0.131 local terms energy: -102.680933 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -25.260 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: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -319.436730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.436730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.834431 (E_RNA) where: Base-Base interactions energy: -225.094 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.465 local terms energy: -108.275880 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 14.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -566.842057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.034854 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.001 local terms energy: -162.517538 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.642 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -548.093367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.093367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.418785 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -149.610 Base-Backbone interact. energy: 0.764 local terms energy: -157.122823 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -45.452 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: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -491.450935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.450935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.526981 (E_RNA) where: Base-Base interactions energy: -357.202 where: short stacking energy: -124.071 Base-Backbone interact. energy: 0.305 local terms energy: -139.630090 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -502.635231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.635231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.525290 (E_RNA) where: Base-Base interactions energy: -360.219 where: short stacking energy: -131.998 Base-Backbone interact. energy: 3.466 local terms energy: -147.772434 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -476.616079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.616079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.753880 (E_RNA) where: Base-Base interactions energy: -340.846 where: short stacking energy: -126.861 Base-Backbone interact. energy: 0.104 local terms energy: -137.011427 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -466.729859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.729859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.801877 (E_RNA) where: Base-Base interactions energy: -339.388 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.224 local terms energy: -133.189934 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -470.419430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.419430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.041420 (E_RNA) where: Base-Base interactions energy: -340.298 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.405 local terms energy: -134.339059 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -411.198022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.198022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.109536 (E_RNA) where: Base-Base interactions energy: -312.719 where: short stacking energy: -108.459 Base-Backbone interact. energy: 1.271 local terms energy: -106.661670 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. 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: -415.404167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.404167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.042829 (E_RNA) where: Base-Base interactions energy: -299.494 where: short stacking energy: -112.426 Base-Backbone interact. energy: -0.131 local terms energy: -120.418099 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -323.944280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.944280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.406514 (E_RNA) where: Base-Base interactions energy: -206.089 where: short stacking energy: -62.862 Base-Backbone interact. energy: -1.166 local terms energy: -126.150631 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 9.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -548.572863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.572863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.051777 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.111 local terms energy: -153.813724 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -579.413281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.413281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683686 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -157.114 Base-Backbone interact. energy: 0.829 local terms energy: -173.610358 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -51.357 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: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -517.237151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.237151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.300526 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -127.943 Base-Backbone interact. energy: -1.121 local terms energy: -147.718070 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -40.795 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: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -498.889106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.889106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.010743 (E_RNA) where: Base-Base interactions energy: -361.069 where: short stacking energy: -133.284 Base-Backbone interact. energy: -0.140 local terms energy: -140.802629 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -37.351 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -478.124871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.124871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.184099 (E_RNA) where: Base-Base interactions energy: -353.639 where: short stacking energy: -130.238 Base-Backbone interact. energy: -0.024 local terms energy: -129.520515 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 5.059 (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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -488.388894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.388894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.484957 (E_RNA) where: Base-Base interactions energy: -350.508 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.182 local terms energy: -140.795561 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -468.327291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.327291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.784815 (E_RNA) where: Base-Base interactions energy: -334.121 where: short stacking energy: -117.404 Base-Backbone interact. energy: -0.815 local terms energy: -139.849108 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -416.176300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.176300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.899400 (E_RNA) where: Base-Base interactions energy: -307.180 where: short stacking energy: -104.607 Base-Backbone interact. energy: 0.144 local terms energy: -113.862935 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -405.083829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.083829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.848085 (E_RNA) where: Base-Base interactions energy: -303.809 where: short stacking energy: -112.424 Base-Backbone interact. energy: -0.466 local terms energy: -108.573436 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -351.593067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.593067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.493338 (E_RNA) where: Base-Base interactions energy: -256.610 where: short stacking energy: -80.155 Base-Backbone interact. energy: 0.311 local terms energy: -105.195023 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -541.179197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.179197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661870 (E_RNA) where: Base-Base interactions energy: -394.955 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.964 local terms energy: -145.743239 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -559.505895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.836653 (E_RNA) where: Base-Base interactions energy: -395.761 where: short stacking energy: -147.388 Base-Backbone interact. energy: -0.004 local terms energy: -164.071374 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -49.151 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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -525.824916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.824916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.247328 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.584 local terms energy: -154.598893 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -481.219804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.219804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.886740 (E_RNA) where: Base-Base interactions energy: -341.320 where: short stacking energy: -122.914 Base-Backbone interact. energy: -0.202 local terms energy: -143.364515 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -476.463000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.463000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.840838 (E_RNA) where: Base-Base interactions energy: -342.736 where: short stacking energy: -125.530 Base-Backbone interact. energy: 0.166 local terms energy: -141.270522 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -475.078886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.078886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.029739 (E_RNA) where: Base-Base interactions energy: -352.480 where: short stacking energy: -129.261 Base-Backbone interact. energy: -0.144 local terms energy: -133.406125 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 10.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -474.468941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.468941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.398231 (E_RNA) where: Base-Base interactions energy: -346.569 where: short stacking energy: -133.628 Base-Backbone interact. energy: -0.573 local terms energy: -135.256127 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -408.939231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.939231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.175682 (E_RNA) where: Base-Base interactions energy: -309.680 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.027 local terms energy: -105.468391 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -410.248632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.248632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.249392 (E_RNA) where: Base-Base interactions energy: -304.446 where: short stacking energy: -105.577 Base-Backbone interact. energy: -0.333 local terms energy: -112.470735 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -327.051403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.051403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.410397 (E_RNA) where: Base-Base interactions energy: -231.179 where: short stacking energy: -79.793 Base-Backbone interact. energy: -2.045 local terms energy: -105.187161 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -575.419531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.419531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.935680 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.000 local terms energy: -163.483939 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -51.656 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: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -538.713915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.713915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.861333 (E_RNA) where: Base-Base interactions energy: -389.285 where: short stacking energy: -142.831 Base-Backbone interact. energy: -0.555 local terms energy: -149.021314 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -44.550 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -501.361134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.361134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.012775 (E_RNA) where: Base-Base interactions energy: -354.455 where: short stacking energy: -127.677 Base-Backbone interact. energy: -0.102 local terms energy: -148.456021 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -509.496165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.496165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.411463 (E_RNA) where: Base-Base interactions energy: -365.577 where: short stacking energy: -133.611 Base-Backbone interact. energy: -0.124 local terms energy: -147.710223 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -486.043184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.043184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.111435 (E_RNA) where: Base-Base interactions energy: -345.291 where: short stacking energy: -125.206 Base-Backbone interact. energy: -0.624 local terms energy: -144.459898 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -461.657016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.657016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.730779 (E_RNA) where: Base-Base interactions energy: -333.067 where: short stacking energy: -121.867 Base-Backbone interact. energy: -0.185 local terms energy: -133.478964 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -35.343 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: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -457.217302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.217302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.273763 (E_RNA) where: Base-Base interactions energy: -333.085 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.577 local terms energy: -130.611907 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -413.161745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.161745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.385373 (E_RNA) where: Base-Base interactions energy: -307.261 where: short stacking energy: -114.264 Base-Backbone interact. energy: -0.148 local terms energy: -116.976103 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 11.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -418.887504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.887504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.802169 (E_RNA) where: Base-Base interactions energy: -316.016 where: short stacking energy: -106.582 Base-Backbone interact. energy: -0.234 local terms energy: -110.552556 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -275.304278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.304278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.324146 (E_RNA) where: Base-Base interactions energy: -200.153 where: short stacking energy: -60.573 Base-Backbone interact. energy: 1.258 local terms energy: -88.428789 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 12.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -575.622097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.622097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.745560 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.002 local terms energy: -168.540404 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.611 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -527.789490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.789490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.669967 (E_RNA) where: Base-Base interactions energy: -375.615 where: short stacking energy: -144.270 Base-Backbone interact. energy: -0.264 local terms energy: -152.791187 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -44.521 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: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -495.699230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.699230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.924374 (E_RNA) where: Base-Base interactions energy: -363.057 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.708 local terms energy: -135.159098 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -512.422626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.422626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.095369 (E_RNA) where: Base-Base interactions energy: -371.542 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.933 local terms energy: -144.620747 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -461.908061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.908061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.728247 (E_RNA) where: Base-Base interactions energy: -329.166 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.262 local terms energy: -139.101747 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -487.083165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.083165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.694663 (E_RNA) where: Base-Base interactions energy: -350.101 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.225 local terms energy: -140.368833 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 3.611 (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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -459.995403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.995403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.055377 (E_RNA) where: Base-Base interactions energy: -324.350 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.344 local terms energy: -142.360648 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -454.305824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.305824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.717635 (E_RNA) where: Base-Base interactions energy: -331.377 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.591 local terms energy: -129.749645 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -428.199450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.199450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.081710 (E_RNA) where: Base-Base interactions energy: -323.340 where: short stacking energy: -109.474 Base-Backbone interact. energy: 6.582 local terms energy: -121.322994 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -251.182769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.182769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.529434 (E_RNA) where: Base-Base interactions energy: -177.705 where: short stacking energy: -61.455 Base-Backbone interact. energy: -1.863 local terms energy: -85.962087 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 14.347 (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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -564.608029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.608029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.915275 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.000 local terms energy: -160.395840 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -535.656671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.656671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.182690 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.628 local terms energy: -144.544809 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -42.911 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: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -519.667253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.752722 (E_RNA) where: Base-Base interactions energy: -376.686 where: short stacking energy: -136.936 Base-Backbone interact. energy: 0.061 local terms energy: -145.127860 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -488.638558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.638558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.114191 (E_RNA) where: Base-Base interactions energy: -344.761 where: short stacking energy: -128.587 Base-Backbone interact. energy: -0.046 local terms energy: -147.307308 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 3.476 (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: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -507.395647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.395647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.744712 (E_RNA) where: Base-Base interactions energy: -367.432 where: short stacking energy: -136.900 Base-Backbone interact. energy: -1.083 local terms energy: -139.230528 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -476.473463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.473463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.835282 (E_RNA) where: Base-Base interactions energy: -331.350 where: short stacking energy: -124.953 Base-Backbone interact. energy: -0.391 local terms energy: -149.093738 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 4.362 (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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -465.311733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.311733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.549741 (E_RNA) where: Base-Base interactions energy: -344.842 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.215 local terms energy: -121.493288 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -445.022326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.022326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.237410 (E_RNA) where: Base-Base interactions energy: -319.811 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.126 local terms energy: -132.300375 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -409.412287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.412287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.544101 (E_RNA) where: Base-Base interactions energy: -300.944 where: short stacking energy: -96.424 Base-Backbone interact. energy: 0.314 local terms energy: -118.914882 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 10.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -333.846941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.846941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.689396 (E_RNA) where: Base-Base interactions energy: -257.202 where: short stacking energy: -91.079 Base-Backbone interact. energy: 5.319 local terms energy: -91.806319 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 9.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -570.026906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202993 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.001 local terms energy: -161.973188 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -51.840 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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -547.123388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.123388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.881311 (E_RNA) where: Base-Base interactions energy: -392.908 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.517 local terms energy: -155.320301 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -518.364399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.364399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.702518 (E_RNA) where: Base-Base interactions energy: -374.940 where: short stacking energy: -139.235 Base-Backbone interact. energy: -0.868 local terms energy: -144.895140 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -519.465345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.465345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.830319 (E_RNA) where: Base-Base interactions energy: -377.539 where: short stacking energy: -139.896 Base-Backbone interact. energy: 0.432 local terms energy: -142.723443 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -41.874 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -487.269235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.269235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.342254 (E_RNA) where: Base-Base interactions energy: -352.369 where: short stacking energy: -127.109 Base-Backbone interact. energy: 0.449 local terms energy: -137.422184 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -37.634 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: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -478.844719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.844719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.797278 (E_RNA) where: Base-Base interactions energy: -359.098 where: short stacking energy: -129.814 Base-Backbone interact. energy: -0.216 local terms energy: -123.611835 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 3.953 (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: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -462.907622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.907622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.729738 (E_RNA) where: Base-Base interactions energy: -331.867 where: short stacking energy: -128.001 Base-Backbone interact. energy: -0.688 local terms energy: -135.174550 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -40.460 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: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -439.240937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.240937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.689597 (E_RNA) where: Base-Base interactions energy: -331.565 where: short stacking energy: -122.071 Base-Backbone interact. energy: 0.153 local terms energy: -112.277366 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 4.449 (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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -409.761969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.761969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.166766 (E_RNA) where: Base-Base interactions energy: -307.229 where: short stacking energy: -100.706 Base-Backbone interact. energy: 7.165 local terms energy: -119.269840 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -355.143716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.143716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.567923 (E_RNA) where: Base-Base interactions energy: -258.685 where: short stacking energy: -91.857 Base-Backbone interact. energy: -0.351 local terms energy: -104.531474 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -567.447541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.447541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.851892 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.004 local terms energy: -159.597745 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.859 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: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -534.971045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.971045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.076609 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -141.189 Base-Backbone interact. energy: -0.421 local terms energy: -147.536848 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -42.179 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: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -516.870334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.870334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.114661 (E_RNA) where: Base-Base interactions energy: -372.238 where: short stacking energy: -132.828 Base-Backbone interact. energy: -0.033 local terms energy: -144.844008 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -525.082783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.082783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.540394 (E_RNA) where: Base-Base interactions energy: -374.864 where: short stacking energy: -141.471 Base-Backbone interact. energy: -0.267 local terms energy: -151.758284 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.458 (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: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -494.600922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.600922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.940855 (E_RNA) where: Base-Base interactions energy: -347.656 where: short stacking energy: -127.990 Base-Backbone interact. energy: -0.911 local terms energy: -149.373525 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -473.791257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.791257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.402207 (E_RNA) where: Base-Base interactions energy: -349.950 where: short stacking energy: -125.924 Base-Backbone interact. energy: -1.459 local terms energy: -127.993723 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -470.965876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.965876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.805947 (E_RNA) where: Base-Base interactions energy: -350.441 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.611 local terms energy: -126.753963 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -39.690 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: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -444.174859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.174859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.135447 (E_RNA) where: Base-Base interactions energy: -329.943 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.110 local terms energy: -117.081578 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -341.791113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.791113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.760667 (E_RNA) where: Base-Base interactions energy: -250.590 where: short stacking energy: -78.996 Base-Backbone interact. energy: -0.041 local terms energy: -97.331756 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 4.970 (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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -393.511977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.511977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.799937 (E_RNA) where: Base-Base interactions energy: -295.096 where: short stacking energy: -101.500 Base-Backbone interact. energy: -0.324 local terms energy: -103.379994 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -563.732739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.192795 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.001 local terms energy: -160.402891 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.400 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: 35 Temperature: 0.950000 Total energy: -531.430413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.430413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.693236 (E_RNA) where: Base-Base interactions energy: -381.611 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.383 local terms energy: -149.699381 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -42.905 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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -520.339857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.339857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.834190 (E_RNA) where: Base-Base interactions energy: -372.728 where: short stacking energy: -132.732 Base-Backbone interact. energy: -1.224 local terms energy: -149.881670 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -491.034037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.034037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.498888 (E_RNA) where: Base-Base interactions energy: -354.903 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.368 local terms energy: -138.228649 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -515.379915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.379915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.352099 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -142.975 Base-Backbone interact. energy: 0.425 local terms energy: -147.924716 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -466.575553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.575553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.817037 (E_RNA) where: Base-Base interactions energy: -336.019 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.251 local terms energy: -138.773840 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -466.619604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.619604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.455091 (E_RNA) where: Base-Base interactions energy: -338.138 where: short stacking energy: -119.850 Base-Backbone interact. energy: -0.932 local terms energy: -132.385052 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -450.969086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.969086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.443756 (E_RNA) where: Base-Base interactions energy: -324.963 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.018 local terms energy: -128.462513 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -368.161003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.161003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.625785 (E_RNA) where: Base-Base interactions energy: -265.411 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.008 local terms energy: -116.206840 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 13.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -417.141618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.141618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.462627 (E_RNA) where: Base-Base interactions energy: -310.681 where: short stacking energy: -109.193 Base-Backbone interact. energy: 5.299 local terms energy: -125.080535 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 13.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -574.389954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888674 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.042 local terms energy: -165.025272 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -51.778 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -539.354324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.354324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.644018 (E_RNA) where: Base-Base interactions energy: -387.197 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.380 local terms energy: -152.067235 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -42.650 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -511.576034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.576034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.792361 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -134.083 Base-Backbone interact. energy: -1.883 local terms energy: -152.359537 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -38.767 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: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -495.200786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.200786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.086682 (E_RNA) where: Base-Base interactions energy: -357.751 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.082 local terms energy: -139.253408 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -513.483307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.483307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.173809 (E_RNA) where: Base-Base interactions energy: -377.110 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.410 local terms energy: -137.317601 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -466.589419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.589419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486025 (E_RNA) where: Base-Base interactions energy: -335.515 where: short stacking energy: -126.790 Base-Backbone interact. energy: 0.985 local terms energy: -135.956215 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -468.615266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.615266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.217791 (E_RNA) where: Base-Base interactions energy: -343.637 where: short stacking energy: -119.153 Base-Backbone interact. energy: 0.696 local terms energy: -129.276844 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -465.931013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.931013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.446006 (E_RNA) where: Base-Base interactions energy: -334.118 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.593 local terms energy: -136.081635 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -404.354754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.354754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.565955 (E_RNA) where: Base-Base interactions energy: -297.265 where: short stacking energy: -99.270 Base-Backbone interact. energy: -0.302 local terms energy: -113.999182 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -332.203418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.203418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.250844 (E_RNA) where: Base-Base interactions energy: -247.995 where: short stacking energy: -75.196 Base-Backbone interact. energy: -0.927 local terms energy: -100.328677 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 17.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -567.767912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.029122 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -154.654 Base-Backbone interact. energy: 0.180 local terms energy: -166.624953 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -516.780729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.780729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.483716 (E_RNA) where: Base-Base interactions energy: -371.451 where: short stacking energy: -131.207 Base-Backbone interact. energy: -0.697 local terms energy: -145.336223 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -41.281 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -537.713576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.713576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.241020 (E_RNA) where: Base-Base interactions energy: -380.830 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.388 local terms energy: -157.023065 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -42.589 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -530.818169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.818169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.086063 (E_RNA) where: Base-Base interactions energy: -378.970 where: short stacking energy: -142.872 Base-Backbone interact. energy: -0.322 local terms energy: -157.244771 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -498.112227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.112227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.570187 (E_RNA) where: Base-Base interactions energy: -358.794 where: short stacking energy: -123.493 Base-Backbone interact. energy: 1.861 local terms energy: -141.636519 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -37.403 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -460.635703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.635703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.083526 (E_RNA) where: Base-Base interactions energy: -330.347 where: short stacking energy: -117.605 Base-Backbone interact. energy: -0.509 local terms energy: -135.227316 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -451.690375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.690375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.479591 (E_RNA) where: Base-Base interactions energy: -324.312 where: short stacking energy: -127.465 Base-Backbone interact. energy: -0.334 local terms energy: -132.834061 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -466.430551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.430551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.465785 (E_RNA) where: Base-Base interactions energy: -362.345 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.514 local terms energy: -112.361247 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -387.262807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.262807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.878226 (E_RNA) where: Base-Base interactions energy: -280.617 where: short stacking energy: -97.902 Base-Backbone interact. energy: 0.803 local terms energy: -119.284585 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -347.381209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.381209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.790685 (E_RNA) where: Base-Base interactions energy: -261.492 where: short stacking energy: -86.534 Base-Backbone interact. energy: 0.257 local terms energy: -96.835489 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -567.481426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.481426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.710245 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.001 local terms energy: -169.690341 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.510 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: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -526.922810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.922810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.298708 (E_RNA) where: Base-Base interactions energy: -385.282 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.175 local terms energy: -141.841501 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -35.887 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: 38 Temperature: 1.000000 Total energy: -540.066771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.066771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.803398 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.868 local terms energy: -148.142478 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -43.483 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -534.022862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.022862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.339270 (E_RNA) where: Base-Base interactions energy: -385.556 where: short stacking energy: -145.662 Base-Backbone interact. energy: 0.497 local terms energy: -149.573874 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -493.348080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.348080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.810091 (E_RNA) where: Base-Base interactions energy: -363.888 where: short stacking energy: -129.000 Base-Backbone interact. energy: 0.391 local terms energy: -130.313699 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -468.524748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.524748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.927877 (E_RNA) where: Base-Base interactions energy: -337.434 where: short stacking energy: -120.318 Base-Backbone interact. energy: 2.096 local terms energy: -139.589000 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -471.810320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.810320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.885295 (E_RNA) where: Base-Base interactions energy: -341.347 where: short stacking energy: -127.275 Base-Backbone interact. energy: -1.006 local terms energy: -133.532255 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -436.996516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.996516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.157890 (E_RNA) where: Base-Base interactions energy: -320.753 where: short stacking energy: -111.807 Base-Backbone interact. energy: 0.858 local terms energy: -122.263268 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -391.244654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.244654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.315649 (E_RNA) where: Base-Base interactions energy: -290.299 where: short stacking energy: -100.344 Base-Backbone interact. energy: 5.330 local terms energy: -115.843851 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -392.960937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.960937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.750550 (E_RNA) where: Base-Base interactions energy: -314.424 where: short stacking energy: -111.141 Base-Backbone interact. energy: 0.127 local terms energy: -84.687387 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -6.669 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -569.797374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.797374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.067618 (E_RNA) where: Base-Base interactions energy: -414.268 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.001 local terms energy: -155.799001 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -51.036 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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -543.869930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.869930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.398988 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -143.570 Base-Backbone interact. energy: -0.232 local terms energy: -156.850899 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -44.212 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -532.115026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.365907 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -142.052 Base-Backbone interact. energy: -1.376 local terms energy: -148.712558 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -41.689 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: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -535.545308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.545308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.980450 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.296 local terms energy: -151.823191 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -44.828 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -480.077070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.077070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.570167 (E_RNA) where: Base-Base interactions energy: -342.277 where: short stacking energy: -119.241 Base-Backbone interact. energy: -0.219 local terms energy: -143.074439 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 5.493 (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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -459.482159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.482159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.814282 (E_RNA) where: Base-Base interactions energy: -337.422 where: short stacking energy: -119.405 Base-Backbone interact. energy: -1.321 local terms energy: -129.127775 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -448.421930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.421930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.424248 (E_RNA) where: Base-Base interactions energy: -332.977 where: short stacking energy: -114.808 Base-Backbone interact. energy: 0.831 local terms energy: -118.278551 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -465.312900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.312900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.404657 (E_RNA) where: Base-Base interactions energy: -340.838 where: short stacking energy: -113.586 Base-Backbone interact. energy: -0.308 local terms energy: -130.258069 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -361.891280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.891280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.906251 (E_RNA) where: Base-Base interactions energy: -264.200 where: short stacking energy: -87.853 Base-Backbone interact. energy: -0.604 local terms energy: -109.837719 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 12.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -374.305319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.305319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.366789 (E_RNA) where: Base-Base interactions energy: -272.008 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.492 local terms energy: -106.866868 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -575.682689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887406 (E_RNA) where: Base-Base interactions energy: -409.964 where: short stacking energy: -152.678 Base-Backbone interact. energy: 0.097 local terms energy: -166.019668 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.318 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: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -552.025093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.025093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.376074 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -143.694 Base-Backbone interact. energy: -0.246 local terms energy: -162.007758 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -538.064470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.064470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.255618 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -142.161 Base-Backbone interact. energy: -0.286 local terms energy: -142.761243 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -45.125 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: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -508.835015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.835015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.412465 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.360 local terms energy: -138.881055 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -476.450056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.450056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.601043 (E_RNA) where: Base-Base interactions energy: -343.842 where: short stacking energy: -124.200 Base-Backbone interact. energy: -0.027 local terms energy: -137.731586 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -36.099 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -461.688732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.688732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.701693 (E_RNA) where: Base-Base interactions energy: -340.000 where: short stacking energy: -128.833 Base-Backbone interact. energy: -0.386 local terms energy: -127.315844 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -439.059789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.059789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.335097 (E_RNA) where: Base-Base interactions energy: -329.329 where: short stacking energy: -116.163 Base-Backbone interact. energy: 2.139 local terms energy: -117.145379 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 5.275 (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: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -452.234853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.234853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.218074 (E_RNA) where: Base-Base interactions energy: -337.513 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.213 local terms energy: -123.491361 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -38.275 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -391.405535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.405535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.333020 (E_RNA) where: Base-Base interactions energy: -270.321 where: short stacking energy: -96.495 Base-Backbone interact. energy: -0.288 local terms energy: -132.724244 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 11.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -386.007293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.007293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.371686 (E_RNA) where: Base-Base interactions energy: -280.835 where: short stacking energy: -97.750 Base-Backbone interact. energy: -1.224 local terms energy: -111.312153 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -577.535610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.535610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.731463 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.306 local terms energy: -164.341069 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -48.285 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -539.068961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.068961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.548679 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.137 local terms energy: -153.262337 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -47.678 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: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -528.292080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.292080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.693419 (E_RNA) where: Base-Base interactions energy: -387.722 where: short stacking energy: -141.518 Base-Backbone interact. energy: -0.304 local terms energy: -140.668028 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -44.393 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -503.436959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.436959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.499261 (E_RNA) where: Base-Base interactions energy: -358.783 where: short stacking energy: -127.236 Base-Backbone interact. energy: -1.103 local terms energy: -144.612418 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -489.755686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.755686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.922772 (E_RNA) where: Base-Base interactions energy: -359.334 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.407 local terms energy: -131.182438 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -36.073 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -436.061469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.061469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.783962 (E_RNA) where: Base-Base interactions energy: -314.513 where: short stacking energy: -116.360 Base-Backbone interact. energy: -0.058 local terms energy: -125.212473 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -463.809218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.809218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.680864 (E_RNA) where: Base-Base interactions energy: -339.866 where: short stacking energy: -123.603 Base-Backbone interact. energy: -0.160 local terms energy: -126.352218 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -410.864057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.864057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.099961 (E_RNA) where: Base-Base interactions energy: -289.543 where: short stacking energy: -97.877 Base-Backbone interact. energy: 0.588 local terms energy: -126.144967 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -425.720977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.720977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.825942 (E_RNA) where: Base-Base interactions energy: -317.831 where: short stacking energy: -112.407 Base-Backbone interact. energy: -0.402 local terms energy: -111.592940 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -36.499 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: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -388.001049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.001049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.511774 (E_RNA) where: Base-Base interactions energy: -295.139 where: short stacking energy: -105.921 Base-Backbone interact. energy: -0.340 local terms energy: -104.032684 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -10.227 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 11.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -565.531460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.533443 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.002 local terms energy: -160.753967 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -542.070950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.070950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.554727 (E_RNA) where: Base-Base interactions energy: -391.463 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.301 local terms energy: -150.790703 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -536.519107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.519107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.707904 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.343 local terms energy: -141.889715 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -501.672940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.672940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.662772 (E_RNA) where: Base-Base interactions energy: -369.155 where: short stacking energy: -137.364 Base-Backbone interact. energy: 2.065 local terms energy: -135.572709 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -34.539 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -474.843959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.843959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.243458 (E_RNA) where: Base-Base interactions energy: -345.709 where: short stacking energy: -115.269 Base-Backbone interact. energy: -0.023 local terms energy: -136.511889 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -487.079652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.079652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.605206 (E_RNA) where: Base-Base interactions energy: -357.512 where: short stacking energy: -128.389 Base-Backbone interact. energy: 0.166 local terms energy: -130.259506 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -461.960244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.960244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.290219 (E_RNA) where: Base-Base interactions energy: -337.685 where: short stacking energy: -125.591 Base-Backbone interact. energy: -0.765 local terms energy: -128.840595 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -402.331706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.331706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.341188 (E_RNA) where: Base-Base interactions energy: -292.183 where: short stacking energy: -98.124 Base-Backbone interact. energy: 7.510 local terms energy: -120.667950 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -453.537195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.537195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.350920 (E_RNA) where: Base-Base interactions energy: -336.065 where: short stacking energy: -118.609 Base-Backbone interact. energy: -0.311 local terms energy: -120.975231 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -395.800483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.800483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.524203 (E_RNA) where: Base-Base interactions energy: -274.040 where: short stacking energy: -91.296 Base-Backbone interact. energy: -0.240 local terms energy: -126.244021 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -34.447 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -574.844893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.246014 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.000 local terms energy: -164.548009 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -536.751643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.751643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.223911 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.276 local terms energy: -143.444876 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -537.295438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.295438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.711297 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -147.094 Base-Backbone interact. energy: -0.033 local terms energy: -145.055273 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -46.951 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: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -501.216971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.216971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.007806 (E_RNA) where: Base-Base interactions energy: -369.245 where: short stacking energy: -130.196 Base-Backbone interact. energy: 0.269 local terms energy: -138.031291 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 5.791 (S_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: 43 Temperature: 1.100000 Total energy: -457.302391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.302391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.436921 (E_RNA) where: Base-Base interactions energy: -338.072 where: short stacking energy: -122.795 Base-Backbone interact. energy: 0.838 local terms energy: -130.203041 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -494.448838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.448838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.561242 (E_RNA) where: Base-Base interactions energy: -360.318 where: short stacking energy: -132.626 Base-Backbone interact. energy: -0.196 local terms energy: -138.047252 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -464.519758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.519758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.846204 (E_RNA) where: Base-Base interactions energy: -339.969 where: short stacking energy: -122.332 Base-Backbone interact. energy: -0.710 local terms energy: -130.282537 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -467.671019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.671019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.582470 (E_RNA) where: Base-Base interactions energy: -345.666 where: short stacking energy: -122.134 Base-Backbone interact. energy: -0.171 local terms energy: -127.745428 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -400.479446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.479446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.468324 (E_RNA) where: Base-Base interactions energy: -297.412 where: short stacking energy: -110.228 Base-Backbone interact. energy: -1.054 local terms energy: -112.002161 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 9.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -396.550679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.550679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.610643 (E_RNA) where: Base-Base interactions energy: -286.187 where: short stacking energy: -105.413 Base-Backbone interact. energy: -0.071 local terms energy: -117.352667 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -572.679722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944284 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.000 local terms energy: -172.680865 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -540.899601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.899601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.273994 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.369 local terms energy: -152.850178 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -519.182213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.182213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.877665 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -141.836 Base-Backbone interact. energy: -0.542 local terms energy: -143.862734 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -37.491 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -539.598396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.598396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.788515 (E_RNA) where: Base-Base interactions energy: -391.648 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.052 local terms energy: -150.176382 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -496.214389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.214389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.921183 (E_RNA) where: Base-Base interactions energy: -368.396 where: short stacking energy: -128.541 Base-Backbone interact. energy: -0.312 local terms energy: -128.213816 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -40.649 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -475.386331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.386331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.410076 (E_RNA) where: Base-Base interactions energy: -344.821 where: short stacking energy: -130.135 Base-Backbone interact. energy: 2.681 local terms energy: -144.269852 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 11.024 (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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -468.376812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.376812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383459 (E_RNA) where: Base-Base interactions energy: -345.801 where: short stacking energy: -124.784 Base-Backbone interact. energy: -0.497 local terms energy: -129.997906 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -457.058979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.058979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.154055 (E_RNA) where: Base-Base interactions energy: -327.480 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.022 local terms energy: -132.652417 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -409.318327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.318327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.631162 (E_RNA) where: Base-Base interactions energy: -295.945 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.661 local terms energy: -122.025465 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -382.503449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.503449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.182709 (E_RNA) where: Base-Base interactions energy: -282.829 where: short stacking energy: -97.268 Base-Backbone interact. energy: 0.225 local terms energy: -105.578710 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -565.844925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.844925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.128744 (E_RNA) where: Base-Base interactions energy: -402.929 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.001 local terms energy: -163.199235 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -49.912 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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -518.728135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.728135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.185504 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -137.673 Base-Backbone interact. energy: -1.517 local terms energy: -141.330029 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -39.356 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -542.183379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.183379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601805 (E_RNA) where: Base-Base interactions energy: -388.575 where: short stacking energy: -142.253 Base-Backbone interact. energy: -0.438 local terms energy: -154.501485 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.418 (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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -537.783821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.783821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.603796 (E_RNA) where: Base-Base interactions energy: -391.601 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.244 local terms energy: -146.816174 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -498.395943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.395943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.601831 (E_RNA) where: Base-Base interactions energy: -360.646 where: short stacking energy: -125.377 Base-Backbone interact. energy: 2.463 local terms energy: -142.419375 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -473.839964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.839964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.415167 (E_RNA) where: Base-Base interactions energy: -349.351 where: short stacking energy: -129.624 Base-Backbone interact. energy: -0.540 local terms energy: -131.151072 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -446.491234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.491234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.061999 (E_RNA) where: Base-Base interactions energy: -342.555 where: short stacking energy: -123.424 Base-Backbone interact. energy: 1.300 local terms energy: -113.807649 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -465.417249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.417249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.786017 (E_RNA) where: Base-Base interactions energy: -339.308 where: short stacking energy: -119.373 Base-Backbone interact. energy: -0.064 local terms energy: -128.414507 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -406.305330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.305330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.121391 (E_RNA) where: Base-Base interactions energy: -298.120 where: short stacking energy: -109.344 Base-Backbone interact. energy: -0.257 local terms energy: -113.744642 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 5.816 (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: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -387.328689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.328689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.751083 (E_RNA) where: Base-Base interactions energy: -280.229 where: short stacking energy: -98.942 Base-Backbone interact. energy: -0.334 local terms energy: -116.187678 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 9.422 (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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -564.929895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.011242 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.052 local terms energy: -167.271901 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -518.201369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.201369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.393759 (E_RNA) where: Base-Base interactions energy: -368.596 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.624 local terms energy: -152.173689 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -538.044925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.044925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.430133 (E_RNA) where: Base-Base interactions energy: -383.623 where: short stacking energy: -140.845 Base-Backbone interact. energy: -0.232 local terms energy: -155.835598 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -543.577859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.577859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.039309 (E_RNA) where: Base-Base interactions energy: -393.910 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.023 local terms energy: -150.106025 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -475.877161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.877161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.680695 (E_RNA) where: Base-Base interactions energy: -350.201 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.901 local terms energy: -134.659876 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 8.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -497.861929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.842697 (E_RNA) where: Base-Base interactions energy: -354.907 where: short stacking energy: -124.415 Base-Backbone interact. energy: 1.952 local terms energy: -148.887682 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -38.058 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: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -441.312191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.312191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.789843 (E_RNA) where: Base-Base interactions energy: -329.018 where: short stacking energy: -115.272 Base-Backbone interact. energy: -0.024 local terms energy: -116.747495 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -33.239 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -438.378239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.378239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.301118 (E_RNA) where: Base-Base interactions energy: -325.557 where: short stacking energy: -113.502 Base-Backbone interact. energy: -0.039 local terms energy: -117.704321 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -27.699 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -407.658077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.658077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.235944 (E_RNA) where: Base-Base interactions energy: -304.520 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.043 local terms energy: -105.130911 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -391.419996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.419996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.281845 (E_RNA) where: Base-Base interactions energy: -277.689 where: short stacking energy: -98.502 Base-Backbone interact. energy: 2.131 local terms energy: -123.724456 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -570.336726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.391227 (E_RNA) where: Base-Base interactions energy: -401.938 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.002 local terms energy: -168.451070 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -537.136665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.208364 (E_RNA) where: Base-Base interactions energy: -379.436 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.267 local terms energy: -159.777171 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -530.415070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.415070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.638135 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -134.971 Base-Backbone interact. energy: -0.517 local terms energy: -150.778224 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -39.999 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -532.944086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.227488 (E_RNA) where: Base-Base interactions energy: -384.355 where: short stacking energy: -146.262 Base-Backbone interact. energy: -0.188 local terms energy: -149.666882 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -490.497588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.497588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.141664 (E_RNA) where: Base-Base interactions energy: -357.130 where: short stacking energy: -129.629 Base-Backbone interact. energy: -1.764 local terms energy: -136.247388 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -498.651779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.651779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.436072 (E_RNA) where: Base-Base interactions energy: -363.677 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.410 local terms energy: -135.349646 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -443.376802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.376802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.484793 (E_RNA) where: Base-Base interactions energy: -314.807 where: short stacking energy: -111.252 Base-Backbone interact. energy: -0.302 local terms energy: -131.376023 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -442.713955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.713955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.971349 (E_RNA) where: Base-Base interactions energy: -320.016 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.308 local terms energy: -131.647641 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -400.977692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.977692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.226245 (E_RNA) where: Base-Base interactions energy: -296.689 where: short stacking energy: -101.639 Base-Backbone interact. energy: 3.445 local terms energy: -116.981720 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 9.249 (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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -353.304183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.304183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.201163 (E_RNA) where: Base-Base interactions energy: -254.684 where: short stacking energy: -80.013 Base-Backbone interact. energy: 0.665 local terms energy: -106.182564 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -545.820023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.820023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.163565 (E_RNA) where: Base-Base interactions energy: -389.624 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.092 local terms energy: -156.447717 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -43.931 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: 48 Temperature: 0.950000 Total energy: -572.328235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.328235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.571040 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.042 local terms energy: -164.490129 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -52.727 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -543.055553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.055553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.304413 (E_RNA) where: Base-Base interactions energy: -389.796 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.300 local terms energy: -153.479060 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -508.324588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.324588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.045607 (E_RNA) where: Base-Base interactions energy: -374.547 where: short stacking energy: -137.851 Base-Backbone interact. energy: -1.724 local terms energy: -132.774684 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -502.392150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.392150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275380 (E_RNA) where: Base-Base interactions energy: -360.988 where: short stacking energy: -129.970 Base-Backbone interact. energy: 0.345 local terms energy: -145.631864 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -36.392 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: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -469.748788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.748788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.076472 (E_RNA) where: Base-Base interactions energy: -351.110 where: short stacking energy: -130.118 Base-Backbone interact. energy: -1.315 local terms energy: -124.046957 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -461.766006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.766006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.217348 (E_RNA) where: Base-Base interactions energy: -331.450 where: short stacking energy: -112.369 Base-Backbone interact. energy: 0.290 local terms energy: -132.057662 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -438.889183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.889183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.227397 (E_RNA) where: Base-Base interactions energy: -323.280 where: short stacking energy: -114.413 Base-Backbone interact. energy: -0.027 local terms energy: -126.921151 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 11.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -401.301457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.301457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.093314 (E_RNA) where: Base-Base interactions energy: -296.308 where: short stacking energy: -93.981 Base-Backbone interact. energy: 1.852 local terms energy: -111.637194 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -390.616740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.616740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.457601 (E_RNA) where: Base-Base interactions energy: -281.236 where: short stacking energy: -95.219 Base-Backbone interact. energy: -0.328 local terms energy: -112.893056 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 3.841 (S_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: -555.597828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941188 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -149.487 Base-Backbone interact. energy: 0.330 local terms energy: -157.570147 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -45.592 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -561.988514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.988514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.779562 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.006 local terms energy: -157.161325 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -51.034 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -541.427789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.427789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.833108 (E_RNA) where: Base-Base interactions energy: -391.130 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.035 local terms energy: -150.667774 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -49.278 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: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -507.073319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.073319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.044670 (E_RNA) where: Base-Base interactions energy: -372.122 where: short stacking energy: -132.707 Base-Backbone interact. energy: 3.581 local terms energy: -139.503583 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -41.368 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -507.094120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.094120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.166736 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -134.752 Base-Backbone interact. energy: -1.136 local terms energy: -143.129579 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -476.227350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.227350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.819084 (E_RNA) where: Base-Base interactions energy: -336.588 where: short stacking energy: -126.158 Base-Backbone interact. energy: -1.349 local terms energy: -141.881975 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -464.335644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.335644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.839220 (E_RNA) where: Base-Base interactions energy: -341.672 where: short stacking energy: -124.332 Base-Backbone interact. energy: -0.022 local terms energy: -127.145299 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -425.693543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.693543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.195024 (E_RNA) where: Base-Base interactions energy: -319.266 where: short stacking energy: -105.446 Base-Backbone interact. energy: -0.441 local terms energy: -119.487376 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 13.501 (S_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: 49 Temperature: 1.300000 Total energy: -386.892262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.892262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.933775 (E_RNA) where: Base-Base interactions energy: -287.533 where: short stacking energy: -100.896 Base-Backbone interact. energy: -1.713 local terms energy: -105.687846 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -402.261147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.261147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.262956 (E_RNA) where: Base-Base interactions energy: -279.186 where: short stacking energy: -99.330 Base-Backbone interact. energy: 0.345 local terms energy: -127.421268 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -572.638771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.638771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.819017 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.002 local terms energy: -157.928437 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -541.844378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.979409 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.511 local terms energy: -152.176469 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -45.422 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -543.740221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.740221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.893867 (E_RNA) where: Base-Base interactions energy: -401.907 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.001 local terms energy: -141.985278 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.284 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -527.257435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.257435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.906374 (E_RNA) where: Base-Base interactions energy: -382.844 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.767 local terms energy: -144.295749 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -39.451 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -501.627846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.627846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.348153 (E_RNA) where: Base-Base interactions energy: -368.927 where: short stacking energy: -134.001 Base-Backbone interact. energy: 2.864 local terms energy: -141.284917 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -37.531 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -488.389135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.389135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.458651 (E_RNA) where: Base-Base interactions energy: -359.093 where: short stacking energy: -134.097 Base-Backbone interact. energy: -1.202 local terms energy: -133.524670 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -432.146530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.146530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.184409 (E_RNA) where: Base-Base interactions energy: -324.322 where: short stacking energy: -102.291 Base-Backbone interact. energy: 1.971 local terms energy: -117.833534 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -456.608357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.608357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.588963 (E_RNA) where: Base-Base interactions energy: -334.720 where: short stacking energy: -125.143 Base-Backbone interact. energy: -0.107 local terms energy: -126.762002 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -422.954178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.954178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.658151 (E_RNA) where: Base-Base interactions energy: -312.073 where: short stacking energy: -105.875 Base-Backbone interact. energy: -0.793 local terms energy: -114.792413 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -402.896258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.896258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.175924 (E_RNA) where: Base-Base interactions energy: -285.333 where: short stacking energy: -108.926 Base-Backbone interact. energy: -1.036 local terms energy: -124.806614 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -571.576196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.985522 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.006 local terms energy: -170.328311 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -50.448 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -554.313482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.313482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.660320 (E_RNA) where: Base-Base interactions energy: -401.446 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.002 local terms energy: -153.499845 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -551.005065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.483835 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.354 local terms energy: -165.178125 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -503.916031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.916031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164244 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -138.328 Base-Backbone interact. energy: 11.302 local terms energy: -148.393157 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -500.029508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.029508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.435374 (E_RNA) where: Base-Base interactions energy: -368.260 where: short stacking energy: -129.721 Base-Backbone interact. energy: 5.690 local terms energy: -137.865199 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -36.739 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -484.117010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.117010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.876285 (E_RNA) where: Base-Base interactions energy: -348.020 where: short stacking energy: -130.595 Base-Backbone interact. energy: -0.586 local terms energy: -144.270400 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -422.132323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.132323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.777021 (E_RNA) where: Base-Base interactions energy: -318.437 where: short stacking energy: -112.250 Base-Backbone interact. energy: 0.467 local terms energy: -117.807049 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 13.645 (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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -414.369636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.369636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.784928 (E_RNA) where: Base-Base interactions energy: -307.743 where: short stacking energy: -107.757 Base-Backbone interact. energy: -0.269 local terms energy: -112.773345 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -461.029908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.029908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.528525 (E_RNA) where: Base-Base interactions energy: -342.933 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.106 local terms energy: -121.490222 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -37.298 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: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -371.115536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.115536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.415309 (E_RNA) where: Base-Base interactions energy: -261.436 where: short stacking energy: -96.843 Base-Backbone interact. energy: -0.220 local terms energy: -121.758666 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 12.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -568.640336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.640336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.023961 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.001 local terms energy: -160.128191 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.960 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -555.647016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.647016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.112947 (E_RNA) where: Base-Base interactions energy: -394.926 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.004 local terms energy: -161.182320 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -47.088 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -530.052547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.052547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.816998 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.206 local terms energy: -143.150446 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -43.376 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: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -497.938597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.938597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.995556 (E_RNA) where: Base-Base interactions energy: -365.576 where: short stacking energy: -126.614 Base-Backbone interact. energy: -0.237 local terms energy: -135.182558 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -481.633762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.633762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.995442 (E_RNA) where: Base-Base interactions energy: -352.752 where: short stacking energy: -124.519 Base-Backbone interact. energy: -0.423 local terms energy: -132.820336 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 4.362 (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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -506.551244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.551244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.157392 (E_RNA) where: Base-Base interactions energy: -364.519 where: short stacking energy: -132.740 Base-Backbone interact. energy: -0.679 local terms energy: -142.959076 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -426.660691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.660691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.507267 (E_RNA) where: Base-Base interactions energy: -306.820 where: short stacking energy: -98.516 Base-Backbone interact. energy: 2.323 local terms energy: -130.010861 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 7.847 (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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -409.769629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.769629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.446578 (E_RNA) where: Base-Base interactions energy: -300.658 where: short stacking energy: -99.794 Base-Backbone interact. energy: -0.433 local terms energy: -112.354999 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -464.408141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.408141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.517618 (E_RNA) where: Base-Base interactions energy: -339.726 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.024 local terms energy: -126.768286 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -378.700481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.700481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.170714 (E_RNA) where: Base-Base interactions energy: -269.072 where: short stacking energy: -96.934 Base-Backbone interact. energy: 0.405 local terms energy: -114.503166 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -567.663609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.663609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.180682 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.990 local terms energy: -164.627369 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -550.477722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.477722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904951 (E_RNA) where: Base-Base interactions energy: -403.935 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.247 local terms energy: -146.722894 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -47.633 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: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -542.591683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.591683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.780622 (E_RNA) where: Base-Base interactions energy: -383.498 where: short stacking energy: -142.328 Base-Backbone interact. energy: -0.057 local terms energy: -159.225613 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -45.741 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: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -483.614930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.614930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.555708 (E_RNA) where: Base-Base interactions energy: -352.279 where: short stacking energy: -121.881 Base-Backbone interact. energy: -0.353 local terms energy: -135.413795 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -499.528961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.528961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.389121 (E_RNA) where: Base-Base interactions energy: -365.107 where: short stacking energy: -130.816 Base-Backbone interact. energy: 0.572 local terms energy: -138.854146 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 3.860 (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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -494.996124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.996124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.467698 (E_RNA) where: Base-Base interactions energy: -350.784 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.316 local terms energy: -144.367230 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -41.718 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: 53 Temperature: 1.200000 Total energy: -426.734452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.734452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.620564 (E_RNA) where: Base-Base interactions energy: -306.142 where: short stacking energy: -103.743 Base-Backbone interact. energy: -0.056 local terms energy: -127.422128 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -446.272115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.272115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.398738 (E_RNA) where: Base-Base interactions energy: -323.423 where: short stacking energy: -119.727 Base-Backbone interact. energy: 0.447 local terms energy: -126.422865 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -389.450389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.450389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.127607 (E_RNA) where: Base-Base interactions energy: -287.256 where: short stacking energy: -100.950 Base-Backbone interact. energy: 1.579 local terms energy: -109.502908 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -375.165871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.165871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.875218 (E_RNA) where: Base-Base interactions energy: -279.839 where: short stacking energy: -89.033 Base-Backbone interact. energy: 1.042 local terms energy: -108.078033 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 11.709 (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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -564.353010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683906 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.008 local terms energy: -163.475798 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.901 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -565.524748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.524748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.001773 (E_RNA) where: Base-Base interactions energy: -399.625 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.001 local terms energy: -166.375601 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -50.542 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: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -542.784012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.784012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101759 (E_RNA) where: Base-Base interactions energy: -393.904 where: short stacking energy: -144.093 Base-Backbone interact. energy: -0.001 local terms energy: -149.197304 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -496.723808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.723808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.728646 (E_RNA) where: Base-Base interactions energy: -359.849 where: short stacking energy: -135.864 Base-Backbone interact. energy: -0.663 local terms energy: -139.216430 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -494.270143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.270143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.373590 (E_RNA) where: Base-Base interactions energy: -347.422 where: short stacking energy: -124.756 Base-Backbone interact. energy: -1.073 local terms energy: -149.878939 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -41.835 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -493.389537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.389537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.573168 (E_RNA) where: Base-Base interactions energy: -355.034 where: short stacking energy: -125.532 Base-Backbone interact. energy: 0.736 local terms energy: -141.274986 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -452.397885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.397885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.553487 (E_RNA) where: Base-Base interactions energy: -340.413 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.081 local terms energy: -115.059013 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -403.146209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.146209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.752421 (E_RNA) where: Base-Base interactions energy: -290.868 where: short stacking energy: -102.707 Base-Backbone interact. energy: 0.197 local terms energy: -120.081588 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -397.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.684751 (E_RNA) where: Base-Base interactions energy: -280.182 where: short stacking energy: -95.939 Base-Backbone interact. energy: 0.894 local terms energy: -122.396788 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -358.359077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.359077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.378656 (E_RNA) where: Base-Base interactions energy: -266.077 where: short stacking energy: -77.288 Base-Backbone interact. energy: -0.285 local terms energy: -100.016116 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -576.390778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.613329 (E_RNA) where: Base-Base interactions energy: -412.030 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.002 local terms energy: -164.581749 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.687 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -565.593614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.593614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.244282 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.001 local terms energy: -164.966540 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.310 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: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -536.171704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.171704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.311458 (E_RNA) where: Base-Base interactions energy: -382.732 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.174 local terms energy: -153.405339 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -44.495 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: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -508.850340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.850340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.041726 (E_RNA) where: Base-Base interactions energy: -374.705 where: short stacking energy: -137.157 Base-Backbone interact. energy: -0.527 local terms energy: -136.319911 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -492.795015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.795015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.362296 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -130.442 Base-Backbone interact. energy: 3.035 local terms energy: -135.547456 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.162 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -490.951575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.951575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.506737 (E_RNA) where: Base-Base interactions energy: -357.770 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.258 local terms energy: -133.478842 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -467.895166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.895166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.092546 (E_RNA) where: Base-Base interactions energy: -335.879 where: short stacking energy: -116.330 Base-Backbone interact. energy: 0.094 local terms energy: -134.306976 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -388.835795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.835795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.332231 (E_RNA) where: Base-Base interactions energy: -288.738 where: short stacking energy: -101.871 Base-Backbone interact. energy: 1.764 local terms energy: -112.466191 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 10.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -393.880309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.880309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.674855 (E_RNA) where: Base-Base interactions energy: -290.735 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.452 local terms energy: -109.488386 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 6.795 (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: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -361.090907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.090907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.221146 (E_RNA) where: Base-Base interactions energy: -269.322 where: short stacking energy: -92.151 Base-Backbone interact. energy: -0.120 local terms energy: -99.296192 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -568.803677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.803677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225092 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.001 local terms energy: -162.127292 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.911 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -558.453505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.707783 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.156 local terms energy: -159.949071 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.810 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: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -558.345995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.345995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.557041 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.004 local terms energy: -155.479013 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -499.838100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.838100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860842 (E_RNA) where: Base-Base interactions energy: -359.840 where: short stacking energy: -128.310 Base-Backbone interact. energy: -0.218 local terms energy: -140.803049 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -493.105473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.105473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.117455 (E_RNA) where: Base-Base interactions energy: -359.605 where: short stacking energy: -125.442 Base-Backbone interact. energy: 0.036 local terms energy: -139.548063 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -502.003261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.003261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.716189 (E_RNA) where: Base-Base interactions energy: -367.072 where: short stacking energy: -137.480 Base-Backbone interact. energy: 0.133 local terms energy: -135.777702 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -39.470 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -476.859210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.859210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.704541 (E_RNA) where: Base-Base interactions energy: -337.541 where: short stacking energy: -128.928 Base-Backbone interact. energy: -0.428 local terms energy: -141.735009 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -400.230964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.230964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.609381 (E_RNA) where: Base-Base interactions energy: -302.065 where: short stacking energy: -100.732 Base-Backbone interact. energy: 2.180 local terms energy: -105.859342 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -378.492411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.492411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.267602 (E_RNA) where: Base-Base interactions energy: -267.013 where: short stacking energy: -91.705 Base-Backbone interact. energy: 1.096 local terms energy: -118.350130 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -371.659699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.659699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.959649 (E_RNA) where: Base-Base interactions energy: -288.141 where: short stacking energy: -101.300 Base-Backbone interact. energy: 4.188 local terms energy: -93.005905 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -572.262112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554693 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.000 local terms energy: -167.026508 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.300 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: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -568.390625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492789 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.006 local terms energy: -162.787949 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -49.661 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: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -551.518040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.518040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645159 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.001 local terms energy: -148.468823 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -512.322040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.322040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.885560 (E_RNA) where: Base-Base interactions energy: -379.994 where: short stacking energy: -138.352 Base-Backbone interact. energy: -0.543 local terms energy: -134.348707 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -38.516 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -506.579696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.579696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548071 (E_RNA) where: Base-Base interactions energy: -364.929 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.463 local terms energy: -146.291859 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 4.968 (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: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -488.959349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.959349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.619105 (E_RNA) where: Base-Base interactions energy: -349.824 where: short stacking energy: -122.010 Base-Backbone interact. energy: -1.138 local terms energy: -138.657707 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -467.146352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.146352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.178564 (E_RNA) where: Base-Base interactions energy: -332.763 where: short stacking energy: -122.424 Base-Backbone interact. energy: -0.260 local terms energy: -136.155737 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -394.577686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.577686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.600286 (E_RNA) where: Base-Base interactions energy: -302.965 where: short stacking energy: -106.892 Base-Backbone interact. energy: 0.446 local terms energy: -97.513951 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -373.380003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.380003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.818677 (E_RNA) where: Base-Base interactions energy: -267.578 where: short stacking energy: -88.656 Base-Backbone interact. energy: 0.981 local terms energy: -115.221381 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -394.075244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.075244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.420247 (E_RNA) where: Base-Base interactions energy: -296.235 where: short stacking energy: -95.989 Base-Backbone interact. energy: 0.100 local terms energy: -102.285779 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 4.345 (S_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: 58 Temperature: 0.900000 Total energy: -573.767105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.767105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121928 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.000 local terms energy: -168.767738 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -53.045 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: 58 Temperature: 0.950000 Total energy: -570.159145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462743 (E_RNA) where: Base-Base interactions energy: -400.795 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.044 local terms energy: -169.623411 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -48.452 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -558.828803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.828803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.003792 (E_RNA) where: Base-Base interactions energy: -403.813 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.289 local terms energy: -154.901143 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.883 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: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -508.704629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.704629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.131620 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -136.083 Base-Backbone interact. energy: -0.091 local terms energy: -132.268779 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -38.839 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -522.486364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.486364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.173318 (E_RNA) where: Base-Base interactions energy: -374.537 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.274 local terms energy: -148.519817 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -497.759480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.759480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.529240 (E_RNA) where: Base-Base interactions energy: -359.359 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.260 local terms energy: -141.910327 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -41.341 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: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -472.333553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.333553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.254714 (E_RNA) where: Base-Base interactions energy: -341.098 where: short stacking energy: -126.377 Base-Backbone interact. energy: 0.682 local terms energy: -133.838884 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -388.248803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.248803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.823650 (E_RNA) where: Base-Base interactions energy: -273.907 where: short stacking energy: -96.717 Base-Backbone interact. energy: -0.316 local terms energy: -118.133540 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -398.064707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.064707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.520541 (E_RNA) where: Base-Base interactions energy: -289.753 where: short stacking energy: -91.641 Base-Backbone interact. energy: 1.686 local terms energy: -116.453527 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -26.221 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -348.836482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.836482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.220371 (E_RNA) where: Base-Base interactions energy: -241.766 where: short stacking energy: -88.894 Base-Backbone interact. energy: 2.216 local terms energy: -120.670516 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 11.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -565.157362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.157362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.383054 (E_RNA) where: Base-Base interactions energy: -408.563 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.001 local terms energy: -157.243030 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -570.211657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437431 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.002 local terms energy: -162.518339 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.823 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: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -554.123779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387229 (E_RNA) where: Base-Base interactions energy: -400.483 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.258 local terms energy: -153.646183 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -516.364967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.364967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.225173 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -144.658 Base-Backbone interact. energy: -0.490 local terms energy: -136.207518 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -504.317473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.317473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467771 (E_RNA) where: Base-Base interactions energy: -368.424 where: short stacking energy: -134.275 Base-Backbone interact. energy: -0.624 local terms energy: -136.420060 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -486.504071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.504071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.270029 (E_RNA) where: Base-Base interactions energy: -357.481 where: short stacking energy: -119.802 Base-Backbone interact. energy: 0.281 local terms energy: -134.070177 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -466.665720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.665720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.136008 (E_RNA) where: Base-Base interactions energy: -335.407 where: short stacking energy: -113.377 Base-Backbone interact. energy: 2.068 local terms energy: -134.796200 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -33.383 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -402.416047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.416047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.454810 (E_RNA) where: Base-Base interactions energy: -306.454 where: short stacking energy: -99.361 Base-Backbone interact. energy: 5.412 local terms energy: -107.412717 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -387.151999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.151999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.450973 (E_RNA) where: Base-Base interactions energy: -292.018 where: short stacking energy: -92.723 Base-Backbone interact. energy: 0.940 local terms energy: -104.373143 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -382.558665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.558665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.141844 (E_RNA) where: Base-Base interactions energy: -284.941 where: short stacking energy: -93.187 Base-Backbone interact. energy: 0.236 local terms energy: -105.481419 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 7.583 (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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -563.001291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037830 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.042 local terms energy: -158.328755 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -562.955476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.955476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640942 (E_RNA) where: Base-Base interactions energy: -393.797 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.001 local terms energy: -169.842868 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -543.838074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.838074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.265077 (E_RNA) where: Base-Base interactions energy: -386.956 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.031 local terms energy: -157.278261 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -47.840 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -521.167288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.167288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.999802 (E_RNA) where: Base-Base interactions energy: -381.901 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.682 local terms energy: -142.416502 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -44.893 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -502.369447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.369447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.646376 (E_RNA) where: Base-Base interactions energy: -365.524 where: short stacking energy: -132.017 Base-Backbone interact. energy: -0.236 local terms energy: -138.886546 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -489.411883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.411883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.020666 (E_RNA) where: Base-Base interactions energy: -355.578 where: short stacking energy: -128.432 Base-Backbone interact. energy: 1.279 local terms energy: -136.721795 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -455.766482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.766482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.075902 (E_RNA) where: Base-Base interactions energy: -323.133 where: short stacking energy: -115.801 Base-Backbone interact. energy: 2.208 local terms energy: -138.150913 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -382.007197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.007197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.962162 (E_RNA) where: Base-Base interactions energy: -288.507 where: short stacking energy: -104.468 Base-Backbone interact. energy: -1.167 local terms energy: -108.288256 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -21.491 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -395.708242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.708242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.692851 (E_RNA) where: Base-Base interactions energy: -277.175 where: short stacking energy: -101.096 Base-Backbone interact. energy: -1.861 local terms energy: -123.656602 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 6.985 (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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -378.345598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.345598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.138353 (E_RNA) where: Base-Base interactions energy: -283.497 where: short stacking energy: -86.097 Base-Backbone interact. energy: -0.633 local terms energy: -99.008457 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -565.456495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.569861 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.074 local terms energy: -173.648074 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -559.777547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.777547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.466164 (E_RNA) where: Base-Base interactions energy: -411.779 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.001 local terms energy: -148.685510 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.602 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: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -548.083144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.083144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230588 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.001 local terms energy: -148.309308 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.487 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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -509.614664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.614664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.316035 (E_RNA) where: Base-Base interactions energy: -376.366 where: short stacking energy: -135.632 Base-Backbone interact. energy: 3.809 local terms energy: -140.758791 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -43.508 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: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -507.000950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.000950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.587658 (E_RNA) where: Base-Base interactions energy: -375.669 where: short stacking energy: -132.493 Base-Backbone interact. energy: -1.222 local terms energy: -130.696692 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -489.926993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.926993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.166620 (E_RNA) where: Base-Base interactions energy: -365.116 where: short stacking energy: -136.417 Base-Backbone interact. energy: 0.128 local terms energy: -129.178737 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -37.495 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -443.598482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.598482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.479357 (E_RNA) where: Base-Base interactions energy: -324.075 where: short stacking energy: -118.642 Base-Backbone interact. energy: 2.464 local terms energy: -126.867727 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -396.034281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.034281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.546569 (E_RNA) where: Base-Base interactions energy: -288.975 where: short stacking energy: -88.767 Base-Backbone interact. energy: -0.351 local terms energy: -109.220051 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -388.564376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.564376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.705634 (E_RNA) where: Base-Base interactions energy: -287.261 where: short stacking energy: -94.743 Base-Backbone interact. energy: 5.064 local terms energy: -115.507991 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -376.899312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.899312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.190527 (E_RNA) where: Base-Base interactions energy: -269.594 where: short stacking energy: -104.191 Base-Backbone interact. energy: 0.734 local terms energy: -117.330425 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -565.434337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.434337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634715 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.000 local terms energy: -161.935530 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.808 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -574.382306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632668 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.280 local terms energy: -168.432163 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.538 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: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -549.101449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.101449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377935 (E_RNA) where: Base-Base interactions energy: -396.288 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.157 local terms energy: -152.932756 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -515.591155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.591155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.325770 (E_RNA) where: Base-Base interactions energy: -373.779 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.674 local terms energy: -141.873465 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -492.602900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.602900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.743118 (E_RNA) where: Base-Base interactions energy: -354.375 where: short stacking energy: -123.777 Base-Backbone interact. energy: -0.172 local terms energy: -141.195992 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -493.727939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.727939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.510335 (E_RNA) where: Base-Base interactions energy: -360.303 where: short stacking energy: -129.409 Base-Backbone interact. energy: 1.680 local terms energy: -135.887370 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -451.035654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.035654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.182412 (E_RNA) where: Base-Base interactions energy: -335.898 where: short stacking energy: -122.458 Base-Backbone interact. energy: 3.811 local terms energy: -121.094706 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -392.296428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.296428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.568675 (E_RNA) where: Base-Base interactions energy: -291.146 where: short stacking energy: -95.369 Base-Backbone interact. energy: 0.612 local terms energy: -111.034821 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 9.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -370.258752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.258752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.547036 (E_RNA) where: Base-Base interactions energy: -278.960 where: short stacking energy: -95.689 Base-Backbone interact. energy: -0.752 local terms energy: -99.835487 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -380.843812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.843812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.575906 (E_RNA) where: Base-Base interactions energy: -271.899 where: short stacking energy: -96.820 Base-Backbone interact. energy: 0.177 local terms energy: -119.853631 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 10.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -567.590492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.590492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780301 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.001 local terms energy: -158.406945 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.583 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -563.842834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.109269 (E_RNA) where: Base-Base interactions energy: -407.181 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.280 local terms energy: -156.800854 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -553.888761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.888761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123877 (E_RNA) where: Base-Base interactions energy: -403.520 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.005 local terms energy: -150.599238 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.424 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: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -529.462740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.462740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.889708 (E_RNA) where: Base-Base interactions energy: -388.731 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.695 local terms energy: -140.463654 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -44.301 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -498.039693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.039693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.991459 (E_RNA) where: Base-Base interactions energy: -361.806 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.511 local terms energy: -136.673752 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -466.840359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.840359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.451095 (E_RNA) where: Base-Base interactions energy: -344.996 where: short stacking energy: -123.819 Base-Backbone interact. energy: 3.174 local terms energy: -127.629489 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 2.611 (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: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -492.276205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.276205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.942192 (E_RNA) where: Base-Base interactions energy: -352.122 where: short stacking energy: -121.598 Base-Backbone interact. energy: 0.662 local terms energy: -141.482155 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -36.691 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: 63 Temperature: 1.250000 Total energy: -364.569153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.569153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.496292 (E_RNA) where: Base-Base interactions energy: -262.679 where: short stacking energy: -78.275 Base-Backbone interact. energy: 0.798 local terms energy: -104.614569 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -25.115 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -380.147034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.147034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.744529 (E_RNA) where: Base-Base interactions energy: -279.625 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.521 local terms energy: -109.597785 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -364.326782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.326782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.996964 (E_RNA) where: Base-Base interactions energy: -277.423 where: short stacking energy: -99.735 Base-Backbone interact. energy: 4.694 local terms energy: -96.268613 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -569.654834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.654834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061985 (E_RNA) where: Base-Base interactions energy: -407.694 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.000 local terms energy: -162.367785 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -52.364 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: 64 Temperature: 0.950000 Total energy: -570.526834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.526834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678770 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.001 local terms energy: -156.789359 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -552.802469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.802469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091587 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.000 local terms energy: -159.466028 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -48.487 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: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -521.264104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.264104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542005 (E_RNA) where: Base-Base interactions energy: -379.477 where: short stacking energy: -135.733 Base-Backbone interact. energy: -1.178 local terms energy: -140.886325 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -39.764 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: 64 Temperature: 1.100000 Total energy: -481.780266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.780266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.862343 (E_RNA) where: Base-Base interactions energy: -357.072 where: short stacking energy: -127.650 Base-Backbone interact. energy: -0.394 local terms energy: -129.395736 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -474.969865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.969865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.824888 (E_RNA) where: Base-Base interactions energy: -342.407 where: short stacking energy: -118.657 Base-Backbone interact. energy: -0.926 local terms energy: -135.491884 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -478.902716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.902716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.817413 (E_RNA) where: Base-Base interactions energy: -340.333 where: short stacking energy: -124.273 Base-Backbone interact. energy: -0.576 local terms energy: -138.908261 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -364.651770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.651770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.222963 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -91.294 Base-Backbone interact. energy: 1.492 local terms energy: -114.512953 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -371.156060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.156060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.905054 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.503 local terms energy: -119.427983 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 15.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -343.758845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.758845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.363999 (E_RNA) where: Base-Base interactions energy: -253.248 where: short stacking energy: -83.046 Base-Backbone interact. energy: 0.393 local terms energy: -97.508201 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -578.737679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.737679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.038163 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.075 local terms energy: -164.429403 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -51.620 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: 65 Temperature: 0.950000 Total energy: -568.443848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.443848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.848115 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.588 local terms energy: -169.240240 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -563.850219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.850219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.176169 (E_RNA) where: Base-Base interactions energy: -401.486 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.007 local terms energy: -162.683151 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -52.836 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: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -524.142967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.142967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.773605 (E_RNA) where: Base-Base interactions energy: -371.572 where: short stacking energy: -132.076 Base-Backbone interact. energy: -0.804 local terms energy: -152.397992 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -483.955846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.955846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.253713 (E_RNA) where: Base-Base interactions energy: -348.417 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.059 local terms energy: -135.778336 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -34.353 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: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -486.431636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.431636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.694216 (E_RNA) where: Base-Base interactions energy: -355.756 where: short stacking energy: -134.890 Base-Backbone interact. energy: 0.161 local terms energy: -135.099639 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 4.263 (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: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -479.643756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.643756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.048533 (E_RNA) where: Base-Base interactions energy: -347.242 where: short stacking energy: -124.437 Base-Backbone interact. energy: -0.236 local terms energy: -133.570019 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -346.255651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.255651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.212899 (E_RNA) where: Base-Base interactions energy: -252.470 where: short stacking energy: -95.333 Base-Backbone interact. energy: -0.844 local terms energy: -105.898611 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 12.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -365.182153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.182153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.749379 (E_RNA) where: Base-Base interactions energy: -264.577 where: short stacking energy: -91.772 Base-Backbone interact. energy: -1.531 local terms energy: -109.437567 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -350.612246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.612246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.781216 (E_RNA) where: Base-Base interactions energy: -255.888 where: short stacking energy: -84.543 Base-Backbone interact. energy: 6.760 local terms energy: -111.652599 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 10.169 (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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -572.488417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.488417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.866142 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.041 local terms energy: -160.113041 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -567.401465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.761964 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.165 local terms energy: -162.598924 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -52.049 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: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -553.076382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.076382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.647045 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.082 local terms energy: -161.294687 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.698 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: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -530.407674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.407674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.666282 (E_RNA) where: Base-Base interactions energy: -381.610 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.404 local terms energy: -149.094287 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -482.495491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.495491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.303222 (E_RNA) where: Base-Base interactions energy: -349.478 where: short stacking energy: -131.899 Base-Backbone interact. energy: 2.880 local terms energy: -137.704910 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -493.254811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.254811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.239886 (E_RNA) where: Base-Base interactions energy: -358.073 where: short stacking energy: -128.664 Base-Backbone interact. energy: 0.316 local terms energy: -136.483111 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -36.138 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: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -478.996303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.996303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.220565 (E_RNA) where: Base-Base interactions energy: -345.573 where: short stacking energy: -130.173 Base-Backbone interact. energy: 0.125 local terms energy: -137.773160 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -334.461810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.461810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.389819 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -89.017 Base-Backbone interact. energy: -0.108 local terms energy: -99.659344 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -329.351611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.351611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.848495 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -74.056 Base-Backbone interact. energy: -0.521 local terms energy: -111.677328 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 10.497 (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: 66 Temperature: 1.350000 Total energy: -338.683659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.683659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.831218 (E_RNA) where: Base-Base interactions energy: -240.052 where: short stacking energy: -83.157 Base-Backbone interact. energy: -0.526 local terms energy: -111.382161 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 12.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -569.885117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.885117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277644 (E_RNA) where: Base-Base interactions energy: -398.324 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.001 local terms energy: -171.953290 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -50.811 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: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -563.706376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.706376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.839853 (E_RNA) where: Base-Base interactions energy: -395.740 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.001 local terms energy: -168.099541 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.321 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -553.636014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.132191 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.001 local terms energy: -154.843751 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -532.435759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.435759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.699655 (E_RNA) where: Base-Base interactions energy: -388.525 where: short stacking energy: -148.819 Base-Backbone interact. energy: -1.080 local terms energy: -143.095449 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -44.805 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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -491.618021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.788453 (E_RNA) where: Base-Base interactions energy: -356.722 where: short stacking energy: -126.391 Base-Backbone interact. energy: -0.153 local terms energy: -135.913761 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -488.152516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.152516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.544739 (E_RNA) where: Base-Base interactions energy: -349.335 where: short stacking energy: -126.999 Base-Backbone interact. energy: 0.727 local terms energy: -142.936712 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -483.189320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.189320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.040075 (E_RNA) where: Base-Base interactions energy: -357.453 where: short stacking energy: -132.673 Base-Backbone interact. energy: 0.262 local terms energy: -126.848534 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.851 (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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -333.901702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.901702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.734480 (E_RNA) where: Base-Base interactions energy: -239.827 where: short stacking energy: -104.123 Base-Backbone interact. energy: -1.713 local terms energy: -108.194489 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 15.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -343.119763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.119763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.625343 (E_RNA) where: Base-Base interactions energy: -244.032 where: short stacking energy: -88.388 Base-Backbone interact. energy: -0.086 local terms energy: -111.506587 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 12.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -351.975003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.975003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.349419 (E_RNA) where: Base-Base interactions energy: -263.509 where: short stacking energy: -83.545 Base-Backbone interact. energy: -1.264 local terms energy: -96.576535 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -6.588 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -566.868742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.868742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.208478 (E_RNA) where: Base-Base interactions energy: -400.729 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.239 local terms energy: -166.241061 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -52.704 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -560.371756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.371756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009331 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.001 local terms energy: -155.294872 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -525.452099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.452099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.158755 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -137.739 Base-Backbone interact. energy: -1.455 local terms energy: -139.885895 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -45.927 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: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -556.029042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.029042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.432150 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.001 local terms energy: -157.252047 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -493.402215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.402215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.233287 (E_RNA) where: Base-Base interactions energy: -355.385 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.188 local terms energy: -139.660578 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -479.101113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.434905 (E_RNA) where: Base-Base interactions energy: -344.517 where: short stacking energy: -119.232 Base-Backbone interact. energy: 0.447 local terms energy: -136.364854 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -494.393463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.393463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.292469 (E_RNA) where: Base-Base interactions energy: -359.963 where: short stacking energy: -125.253 Base-Backbone interact. energy: 2.571 local terms energy: -137.900168 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -40.121 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: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -329.882597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.882597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.559502 (E_RNA) where: Base-Base interactions energy: -235.340 where: short stacking energy: -70.851 Base-Backbone interact. energy: 3.785 local terms energy: -109.004476 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 10.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -369.657806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.657806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.895023 (E_RNA) where: Base-Base interactions energy: -263.561 where: short stacking energy: -85.546 Base-Backbone interact. energy: -0.059 local terms energy: -114.275744 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 8.237 (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: 68 Temperature: 1.350000 Total energy: -337.410048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.410048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.004965 (E_RNA) where: Base-Base interactions energy: -256.816 where: short stacking energy: -85.624 Base-Backbone interact. energy: 2.510 local terms energy: -91.773344 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -570.546439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.546439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.153826 (E_RNA) where: Base-Base interactions energy: -408.184 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.017 local terms energy: -162.953158 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -51.853 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -561.303951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.303951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.310284 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.005 local terms energy: -158.716477 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -533.699143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.699143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.944956 (E_RNA) where: Base-Base interactions energy: -383.360 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.667 local terms energy: -150.419247 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -548.431016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.431016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.957917 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.049 local terms energy: -151.105936 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -50.449 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -501.925632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.925632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.212655 (E_RNA) where: Base-Base interactions energy: -366.944 where: short stacking energy: -135.024 Base-Backbone interact. energy: 1.805 local terms energy: -138.073403 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -493.223388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.223388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.100493 (E_RNA) where: Base-Base interactions energy: -354.457 where: short stacking energy: -129.583 Base-Backbone interact. energy: -1.722 local terms energy: -140.921470 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -472.181906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.181906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.920636 (E_RNA) where: Base-Base interactions energy: -345.411 where: short stacking energy: -124.798 Base-Backbone interact. energy: 1.276 local terms energy: -128.785493 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -360.591252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.591252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.771704 (E_RNA) where: Base-Base interactions energy: -251.865 where: short stacking energy: -84.919 Base-Backbone interact. energy: -1.564 local terms energy: -114.341931 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -352.439264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.439264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.481849 (E_RNA) where: Base-Base interactions energy: -264.727 where: short stacking energy: -85.478 Base-Backbone interact. energy: 1.857 local terms energy: -93.612480 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -337.092348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.092348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.725930 (E_RNA) where: Base-Base interactions energy: -251.300 where: short stacking energy: -79.762 Base-Backbone interact. energy: 5.614 local terms energy: -100.039872 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 8.634 (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: 70 Temperature: 0.900000 Total energy: -568.980104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.980104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.212232 (E_RNA) where: Base-Base interactions energy: -404.322 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.000 local terms energy: -165.629210 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -560.961170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.294993 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.008 local terms energy: -163.478057 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -562.660306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.660306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.769231 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.002 local terms energy: -159.022627 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -517.707535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.707535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.511537 (E_RNA) where: Base-Base interactions energy: -377.178 where: short stacking energy: -141.395 Base-Backbone interact. energy: 1.055 local terms energy: -143.490184 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -499.548579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.548579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647757 (E_RNA) where: Base-Base interactions energy: -364.894 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.975 local terms energy: -136.779033 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. 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: -502.300723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.300723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.191935 (E_RNA) where: Base-Base interactions energy: -371.562 where: short stacking energy: -136.212 Base-Backbone interact. energy: 1.684 local terms energy: -134.313532 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -490.413527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.413527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.006524 (E_RNA) where: Base-Base interactions energy: -358.244 where: short stacking energy: -127.823 Base-Backbone interact. energy: 1.385 local terms energy: -137.147356 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -370.333012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.333012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.990360 (E_RNA) where: Base-Base interactions energy: -277.831 where: short stacking energy: -102.635 Base-Backbone interact. energy: -0.260 local terms energy: -98.899573 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -382.449715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.449715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.087389 (E_RNA) where: Base-Base interactions energy: -278.061 where: short stacking energy: -87.429 Base-Backbone interact. energy: 5.381 local terms energy: -115.406819 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -348.914556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.914556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.376790 (E_RNA) where: Base-Base interactions energy: -262.806 where: short stacking energy: -96.211 Base-Backbone interact. energy: 0.007 local terms energy: -92.577460 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -566.847582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.847582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068476 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.046 local terms energy: -157.884339 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.935 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -567.766323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198654 (E_RNA) where: Base-Base interactions energy: -406.509 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.279 local terms energy: -161.410623 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.387 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -555.776108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.776108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151560 (E_RNA) where: Base-Base interactions energy: -399.596 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.017 local terms energy: -156.538845 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -50.504 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: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -511.151089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.151089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.685943 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -131.166 Base-Backbone interact. energy: -1.796 local terms energy: -139.848289 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -509.498818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.498818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.352806 (E_RNA) where: Base-Base interactions energy: -371.663 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.445 local terms energy: -138.307784 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -509.749845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.749845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.418601 (E_RNA) where: Base-Base interactions energy: -362.385 where: short stacking energy: -127.092 Base-Backbone interact. energy: 0.092 local terms energy: -149.126245 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -462.259295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.259295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.266079 (E_RNA) where: Base-Base interactions energy: -340.216 where: short stacking energy: -121.887 Base-Backbone interact. energy: -0.013 local terms energy: -126.036517 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -351.432995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.432995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.449862 (E_RNA) where: Base-Base interactions energy: -272.669 where: short stacking energy: -85.687 Base-Backbone interact. energy: 6.339 local terms energy: -99.120002 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 14.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -393.110919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.110919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.028007 (E_RNA) where: Base-Base interactions energy: -277.002 where: short stacking energy: -96.939 Base-Backbone interact. energy: -0.846 local terms energy: -125.179752 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. 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: -363.879955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.879955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.783755 (E_RNA) where: Base-Base interactions energy: -262.922 where: short stacking energy: -95.255 Base-Backbone interact. energy: 2.154 local terms energy: -109.015969 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -565.392934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.462560 (E_RNA) where: Base-Base interactions energy: -403.047 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.042 local terms energy: -162.373794 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -576.799071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.962896 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.280 local terms energy: -159.582640 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.298 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -561.377727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.377727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.410906 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -148.002 Base-Backbone interact. energy: -0.003 local terms energy: -160.054781 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.808 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: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -515.870043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.870043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.169244 (E_RNA) where: Base-Base interactions energy: -376.823 where: short stacking energy: -131.510 Base-Backbone interact. energy: -1.282 local terms energy: -139.063621 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -512.858414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.858414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.002525 (E_RNA) where: Base-Base interactions energy: -372.134 where: short stacking energy: -133.735 Base-Backbone interact. energy: -0.669 local terms energy: -140.199838 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -42.953 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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -488.261694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.261694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.205381 (E_RNA) where: Base-Base interactions energy: -346.319 where: short stacking energy: -126.572 Base-Backbone interact. energy: -1.712 local terms energy: -141.173486 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -41.641 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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -471.624870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.624870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.918991 (E_RNA) where: Base-Base interactions energy: -343.865 where: short stacking energy: -126.193 Base-Backbone interact. energy: 0.165 local terms energy: -131.218531 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 3.294 (S_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: 72 Temperature: 1.250000 Total energy: -377.934079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.934079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.177595 (E_RNA) where: Base-Base interactions energy: -280.100 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.124 local terms energy: -104.953961 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 7.244 (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: 72 Temperature: 1.300000 Total energy: -387.799418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.799418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.296226 (E_RNA) where: Base-Base interactions energy: -289.867 where: short stacking energy: -97.070 Base-Backbone interact. energy: -0.069 local terms energy: -102.887594 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 4.497 (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: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -422.680159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.680159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.369770 (E_RNA) where: Base-Base interactions energy: -318.116 where: short stacking energy: -113.341 Base-Backbone interact. energy: -0.270 local terms energy: -107.983048 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -559.186298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.634706 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.281 local terms energy: -152.387632 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.105 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -563.631958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872608 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.003 local terms energy: -154.411241 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.613 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: 73 Temperature: 1.000000 Total energy: -561.583792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.583792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.946072 (E_RNA) where: Base-Base interactions energy: -411.250 where: short stacking energy: -151.419 Base-Backbone interact. energy: 0.047 local terms energy: -150.742812 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -50.983 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -513.034418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.034418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.450236 (E_RNA) where: Base-Base interactions energy: -372.308 where: short stacking energy: -141.437 Base-Backbone interact. energy: -0.303 local terms energy: -140.838745 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -498.990353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.990353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.843744 (E_RNA) where: Base-Base interactions energy: -357.804 where: short stacking energy: -125.968 Base-Backbone interact. energy: -0.389 local terms energy: -142.650869 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -490.039393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.039393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.523277 (E_RNA) where: Base-Base interactions energy: -352.572 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.504 local terms energy: -139.447096 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -39.081 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -495.659097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.659097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.525488 (E_RNA) where: Base-Base interactions energy: -357.422 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.205 local terms energy: -139.897901 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -41.494 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -402.585012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.585012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.017147 (E_RNA) where: Base-Base interactions energy: -297.682 where: short stacking energy: -101.077 Base-Backbone interact. energy: 0.775 local terms energy: -111.619609 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -356.780588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.780588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.260739 (E_RNA) where: Base-Base interactions energy: -270.932 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.729 local terms energy: -98.600027 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 13.480 (S_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: 73 Temperature: 1.350000 Total energy: -429.526032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.526032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.984835 (E_RNA) where: Base-Base interactions energy: -316.480 where: short stacking energy: -108.263 Base-Backbone interact. energy: 0.065 local terms energy: -116.569508 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -563.708682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.708682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.235721 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.001 local terms energy: -154.162195 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -563.712351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.712351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.180920 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.007 local terms energy: -155.845412 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -48.856 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -565.415253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.658275 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.241 local terms energy: -163.568108 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -504.425111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.425111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.648822 (E_RNA) where: Base-Base interactions energy: -378.985 where: short stacking energy: -138.186 Base-Backbone interact. energy: -0.304 local terms energy: -127.461184 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -500.066996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.066996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.379024 (E_RNA) where: Base-Base interactions energy: -350.034 where: short stacking energy: -129.555 Base-Backbone interact. energy: -0.732 local terms energy: -151.613211 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -40.748 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -490.786196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.786196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698773 (E_RNA) where: Base-Base interactions energy: -365.300 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.391 local terms energy: -126.007704 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -494.338815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.338815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.895429 (E_RNA) where: Base-Base interactions energy: -359.843 where: short stacking energy: -123.092 Base-Backbone interact. energy: 4.424 local terms energy: -139.476621 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -39.044 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -389.713456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.713456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.651238 (E_RNA) where: Base-Base interactions energy: -292.289 where: short stacking energy: -101.022 Base-Backbone interact. energy: 0.278 local terms energy: -102.269547 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -416.879657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.879657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.053384 (E_RNA) where: Base-Base interactions energy: -316.473 where: short stacking energy: -104.757 Base-Backbone interact. energy: 2.419 local terms energy: -107.998905 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -9.926 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -322.806001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.806001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.334006 (E_RNA) where: Base-Base interactions energy: -230.339 where: short stacking energy: -81.207 Base-Backbone interact. energy: 3.449 local terms energy: -109.444010 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 13.528 (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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -567.874381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.315703 (E_RNA) where: Base-Base interactions energy: -405.966 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.001 local terms energy: -163.772331 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -561.871382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.871382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.006919 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.000 local terms energy: -158.554277 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -565.970895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.970895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122875 (E_RNA) where: Base-Base interactions energy: -400.275 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.002 local terms energy: -165.846450 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -52.382 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: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -525.784362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.784362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.203291 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -138.941 Base-Backbone interact. energy: -0.484 local terms energy: -140.693272 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -506.947896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.947896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.295132 (E_RNA) where: Base-Base interactions energy: -369.275 where: short stacking energy: -130.301 Base-Backbone interact. energy: -2.009 local terms energy: -137.010209 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -496.655061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.655061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.735728 (E_RNA) where: Base-Base interactions energy: -362.626 where: short stacking energy: -127.568 Base-Backbone interact. energy: 4.480 local terms energy: -141.590085 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -484.834118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.834118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.583404 (E_RNA) where: Base-Base interactions energy: -357.579 where: short stacking energy: -129.842 Base-Backbone interact. energy: -0.544 local terms energy: -131.460606 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -445.428289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.428289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.554145 (E_RNA) where: Base-Base interactions energy: -325.906 where: short stacking energy: -115.909 Base-Backbone interact. energy: 2.098 local terms energy: -126.746956 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -380.762295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.762295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.895706 (E_RNA) where: Base-Base interactions energy: -289.489 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.470 local terms energy: -95.937456 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -311.710883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.710883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.027157 (E_RNA) where: Base-Base interactions energy: -230.331 where: short stacking energy: -66.113 Base-Backbone interact. energy: 3.889 local terms energy: -94.585117 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 9.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -572.292635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.292635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.397982 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.001 local terms energy: -160.307840 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -564.867459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.867459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.054614 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.587 local terms energy: -156.446557 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.194 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: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -557.038002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.038002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.408327 (E_RNA) where: Base-Base interactions energy: -394.998 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.127 local terms energy: -163.076661 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -530.663253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.663253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.967836 (E_RNA) where: Base-Base interactions energy: -381.244 where: short stacking energy: -141.343 Base-Backbone interact. energy: 2.988 local terms energy: -154.016408 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -504.792071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.792071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.050811 (E_RNA) where: Base-Base interactions energy: -361.533 where: short stacking energy: -135.728 Base-Backbone interact. energy: -1.521 local terms energy: -141.996014 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -500.409401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.409401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.303906 (E_RNA) where: Base-Base interactions energy: -369.190 where: short stacking energy: -137.973 Base-Backbone interact. energy: 0.767 local terms energy: -136.881346 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -448.717194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.717194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.787423 (E_RNA) where: Base-Base interactions energy: -330.644 where: short stacking energy: -114.965 Base-Backbone interact. energy: -0.034 local terms energy: -120.109496 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -476.004076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.004076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.776255 (E_RNA) where: Base-Base interactions energy: -336.787 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.417 local terms energy: -140.572394 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -388.263073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.263073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.313526 (E_RNA) where: Base-Base interactions energy: -276.321 where: short stacking energy: -96.368 Base-Backbone interact. energy: 0.528 local terms energy: -115.520360 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -309.558455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.558455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.853389 (E_RNA) where: Base-Base interactions energy: -229.200 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.301 local terms energy: -90.352242 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -565.644408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867688 (E_RNA) where: Base-Base interactions energy: -408.467 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.243 local terms energy: -157.157672 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -51.699 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -567.552344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.552344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.724144 (E_RNA) where: Base-Base interactions energy: -404.792 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.003 local terms energy: -162.929944 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -50.608 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -561.147021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.147021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.345123 (E_RNA) where: Base-Base interactions energy: -393.756 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.002 local terms energy: -167.587243 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -51.221 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -515.563606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.563606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.867591 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.479 local terms energy: -140.248294 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.304 (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: 77 Temperature: 1.100000 Total energy: -523.522858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.522858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.950704 (E_RNA) where: Base-Base interactions energy: -366.275 where: short stacking energy: -129.544 Base-Backbone interact. energy: -1.479 local terms energy: -156.196226 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -40.692 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: 77 Temperature: 1.150000 Total energy: -488.652969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.652969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.542617 (E_RNA) where: Base-Base interactions energy: -364.124 where: short stacking energy: -135.098 Base-Backbone interact. energy: -1.203 local terms energy: -126.215396 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -457.598473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.598473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.063351 (E_RNA) where: Base-Base interactions energy: -353.097 where: short stacking energy: -121.546 Base-Backbone interact. energy: 1.103 local terms energy: -110.069196 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -491.316545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.316545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.889323 (E_RNA) where: Base-Base interactions energy: -353.818 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.216 local terms energy: -137.854941 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -38.542 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -369.916557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.916557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.013348 (E_RNA) where: Base-Base interactions energy: -269.926 where: short stacking energy: -84.570 Base-Backbone interact. energy: 1.417 local terms energy: -112.503899 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 11.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -327.067456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.067456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.322999 (E_RNA) where: Base-Base interactions energy: -249.659 where: short stacking energy: -86.368 Base-Backbone interact. energy: 10.011 local terms energy: -101.675263 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 14.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -562.113831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.113831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.437933 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.002 local terms energy: -157.750776 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -553.958853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.958853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.238830 (E_RNA) where: Base-Base interactions energy: -394.180 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.001 local terms energy: -160.058592 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -554.298882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.298882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.643504 (E_RNA) where: Base-Base interactions energy: -392.464 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.005 local terms energy: -162.173989 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.011 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: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -538.100653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.445441 (E_RNA) where: Base-Base interactions energy: -398.029 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.616 local terms energy: -140.595585 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -506.893299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.893299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.961464 (E_RNA) where: Base-Base interactions energy: -361.815 where: short stacking energy: -130.378 Base-Backbone interact. energy: 0.495 local terms energy: -147.641118 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -479.487662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.487662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.297280 (E_RNA) where: Base-Base interactions energy: -354.344 where: short stacking energy: -124.364 Base-Backbone interact. energy: -1.586 local terms energy: -125.367239 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -448.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.684983 (E_RNA) where: Base-Base interactions energy: -327.227 where: short stacking energy: -114.078 Base-Backbone interact. energy: 4.563 local terms energy: -130.021831 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -461.902598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.902598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.395078 (E_RNA) where: Base-Base interactions energy: -339.241 where: short stacking energy: -112.684 Base-Backbone interact. energy: 0.053 local terms energy: -125.207255 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -384.037503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.037503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.547993 (E_RNA) where: Base-Base interactions energy: -291.114 where: short stacking energy: -94.750 Base-Backbone interact. energy: 2.373 local terms energy: -98.806569 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -390.677964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.677964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.085707 (E_RNA) where: Base-Base interactions energy: -289.409 where: short stacking energy: -95.392 Base-Backbone interact. energy: 1.772 local terms energy: -109.448791 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -578.463410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.463410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650163 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.002 local terms energy: -165.423363 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.500 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -565.255032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.671896 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.011 local terms energy: -160.248797 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.755 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -561.713603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.660266 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.001 local terms energy: -161.929788 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -518.443432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.443432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.038912 (E_RNA) where: Base-Base interactions energy: -368.709 where: short stacking energy: -134.928 Base-Backbone interact. energy: -0.668 local terms energy: -152.662084 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -511.428920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.428920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.112777 (E_RNA) where: Base-Base interactions energy: -369.379 where: short stacking energy: -126.585 Base-Backbone interact. energy: 0.622 local terms energy: -144.356172 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -485.905405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.905405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.409311 (E_RNA) where: Base-Base interactions energy: -355.781 where: short stacking energy: -123.750 Base-Backbone interact. energy: 0.813 local terms energy: -131.441082 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -36.041 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -452.605292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.605292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.098241 (E_RNA) where: Base-Base interactions energy: -330.236 where: short stacking energy: -116.430 Base-Backbone interact. energy: 1.620 local terms energy: -130.482864 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -472.206646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.206646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.702117 (E_RNA) where: Base-Base interactions energy: -335.527 where: short stacking energy: -126.210 Base-Backbone interact. energy: 0.676 local terms energy: -141.851052 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -39.324 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -400.728337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.728337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.871130 (E_RNA) where: Base-Base interactions energy: -297.050 where: short stacking energy: -100.433 Base-Backbone interact. energy: 0.005 local terms energy: -107.825216 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -385.072003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.072003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.308861 (E_RNA) where: Base-Base interactions energy: -288.821 where: short stacking energy: -93.519 Base-Backbone interact. energy: 0.197 local terms energy: -101.685100 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -574.653243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.653243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.803172 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.001 local terms energy: -164.092083 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -51.656 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -555.967676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.155712 (E_RNA) where: Base-Base interactions energy: -407.391 where: short stacking energy: -151.402 Base-Backbone interact. energy: -0.004 local terms energy: -148.760727 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -525.545791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.545791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.234118 (E_RNA) where: Base-Base interactions energy: -379.240 where: short stacking energy: -143.857 Base-Backbone interact. energy: -0.504 local terms energy: -150.604366 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -544.237526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.237526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.324837 (E_RNA) where: Base-Base interactions energy: -393.929 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.044 local terms energy: -150.351176 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.619 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: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -485.961557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.961557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.524248 (E_RNA) where: Base-Base interactions energy: -355.004 where: short stacking energy: -130.841 Base-Backbone interact. energy: -3.185 local terms energy: -130.334831 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -484.608615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.608615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135044 (E_RNA) where: Base-Base interactions energy: -351.798 where: short stacking energy: -123.137 Base-Backbone interact. energy: 2.399 local terms energy: -135.735603 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -477.942877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.942877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.041360 (E_RNA) where: Base-Base interactions energy: -332.716 where: short stacking energy: -120.593 Base-Backbone interact. energy: -1.062 local terms energy: -146.262851 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -439.336075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.336075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.711499 (E_RNA) where: Base-Base interactions energy: -324.134 where: short stacking energy: -110.500 Base-Backbone interact. energy: 0.621 local terms energy: -122.199062 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -395.479245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.479245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.766807 (E_RNA) where: Base-Base interactions energy: -295.720 where: short stacking energy: -106.653 Base-Backbone interact. energy: 2.766 local terms energy: -107.813400 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -365.754549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.754549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.537805 (E_RNA) where: Base-Base interactions energy: -258.848 where: short stacking energy: -83.088 Base-Backbone interact. energy: 0.053 local terms energy: -116.742790 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -567.560648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.560648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.770613 (E_RNA) where: Base-Base interactions energy: -401.713 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.007 local terms energy: -166.050426 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -49.248 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: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -567.666812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.666812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776458 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.004 local terms energy: -163.094909 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -540.872009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.872009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.677729 (E_RNA) where: Base-Base interactions energy: -392.119 where: short stacking energy: -143.594 Base-Backbone interact. energy: -0.345 local terms energy: -153.171918 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -553.907259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.907259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.248302 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.043 local terms energy: -155.096115 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -494.435377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.435377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.965936 (E_RNA) where: Base-Base interactions energy: -357.263 where: short stacking energy: -133.356 Base-Backbone interact. energy: -2.718 local terms energy: -136.984463 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -496.034598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.034598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.612562 (E_RNA) where: Base-Base interactions energy: -351.629 where: short stacking energy: -123.937 Base-Backbone interact. energy: -1.392 local terms energy: -143.592044 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -39.234 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: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -468.939874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.939874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.529676 (E_RNA) where: Base-Base interactions energy: -344.977 where: short stacking energy: -125.406 Base-Backbone interact. energy: 1.060 local terms energy: -126.612615 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -386.991809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.991809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.366969 (E_RNA) where: Base-Base interactions energy: -289.078 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.478 local terms energy: -111.811264 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 14.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -425.217399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.217399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.461165 (E_RNA) where: Base-Base interactions energy: -312.360 where: short stacking energy: -110.492 Base-Backbone interact. energy: 0.837 local terms energy: -118.937760 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -362.477753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.477753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.851158 (E_RNA) where: Base-Base interactions energy: -268.868 where: short stacking energy: -99.003 Base-Backbone interact. energy: 2.440 local terms energy: -104.422866 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -571.159955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.159955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.289708 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.003 local terms energy: -169.925308 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -573.925998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.925998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.304319 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.002 local terms energy: -168.090486 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -556.892522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.892522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.314129 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.239 local terms energy: -159.422336 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -519.353590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.353590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464189 (E_RNA) where: Base-Base interactions energy: -377.905 where: short stacking energy: -137.580 Base-Backbone interact. energy: -0.279 local terms energy: -144.741719 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -483.759462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.759462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.809018 (E_RNA) where: Base-Base interactions energy: -350.703 where: short stacking energy: -121.850 Base-Backbone interact. energy: -0.683 local terms energy: -135.422773 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -489.569284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.569284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.914675 (E_RNA) where: Base-Base interactions energy: -363.293 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.520 local terms energy: -126.102081 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -39.083 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -472.027436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.027436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.564582 (E_RNA) where: Base-Base interactions energy: -341.516 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.334 local terms energy: -132.714077 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 2.537 (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: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -374.564886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.564886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.275135 (E_RNA) where: Base-Base interactions energy: -274.807 where: short stacking energy: -85.844 Base-Backbone interact. energy: 0.449 local terms energy: -105.917227 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -409.599813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.599813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.171392 (E_RNA) where: Base-Base interactions energy: -299.057 where: short stacking energy: -99.585 Base-Backbone interact. energy: 0.356 local terms energy: -117.470587 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -356.887765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.887765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.288914 (E_RNA) where: Base-Base interactions energy: -266.583 where: short stacking energy: -77.343 Base-Backbone interact. energy: -0.718 local terms energy: -95.987554 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -570.246994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403675 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.001 local terms energy: -163.336683 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -562.023249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.023249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.157611 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.001 local terms energy: -152.800409 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -564.798211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.250795 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.002 local terms energy: -163.517565 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.440 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: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -489.128404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.128404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.514214 (E_RNA) where: Base-Base interactions energy: -361.094 where: short stacking energy: -137.820 Base-Backbone interact. energy: -0.507 local terms energy: -131.913335 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -517.828423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.828423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.649252 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -142.765 Base-Backbone interact. energy: -0.253 local terms energy: -145.365790 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -476.646890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.646890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.296030 (E_RNA) where: Base-Base interactions energy: -347.726 where: short stacking energy: -132.072 Base-Backbone interact. energy: 0.505 local terms energy: -131.075725 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -489.188220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.188220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.463445 (E_RNA) where: Base-Base interactions energy: -349.744 where: short stacking energy: -122.368 Base-Backbone interact. energy: -0.507 local terms energy: -141.212502 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 2.275 (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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -439.314209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.314209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.677540 (E_RNA) where: Base-Base interactions energy: -335.195 where: short stacking energy: -111.590 Base-Backbone interact. energy: -1.272 local terms energy: -110.210801 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -374.232695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.232695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.777812 (E_RNA) where: Base-Base interactions energy: -266.464 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.204 local terms energy: -113.109622 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -349.571766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.571766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.294311 (E_RNA) where: Base-Base interactions energy: -251.897 where: short stacking energy: -89.687 Base-Backbone interact. energy: 0.792 local terms energy: -105.188958 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -566.243791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.243791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.685344 (E_RNA) where: Base-Base interactions energy: -406.690 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.003 local terms energy: -159.992190 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -568.387196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.387196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.619522 (E_RNA) where: Base-Base interactions energy: -410.911 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.000 local terms energy: -159.079110 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -558.406070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.190637 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.001 local terms energy: -166.661031 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -494.616176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.616176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.754776 (E_RNA) where: Base-Base interactions energy: -352.715 where: short stacking energy: -125.663 Base-Backbone interact. energy: -1.057 local terms energy: -141.983314 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -38.429 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -518.605771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.605771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.296252 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.174 local terms energy: -136.953341 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -42.038 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -481.872202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.872202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.977783 (E_RNA) where: Base-Base interactions energy: -350.395 where: short stacking energy: -123.014 Base-Backbone interact. energy: -0.209 local terms energy: -133.373089 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.155 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: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -480.788703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.788703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.166558 (E_RNA) where: Base-Base interactions energy: -346.277 where: short stacking energy: -130.863 Base-Backbone interact. energy: 1.799 local terms energy: -141.688313 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 5.378 (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: 84 Temperature: 1.250000 Total energy: -425.052248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.052248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.136248 (E_RNA) where: Base-Base interactions energy: -319.129 where: short stacking energy: -105.499 Base-Backbone interact. energy: 0.776 local terms energy: -115.782819 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 9.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -403.101261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.101261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.162423 (E_RNA) where: Base-Base interactions energy: -289.542 where: short stacking energy: -108.527 Base-Backbone interact. energy: 0.199 local terms energy: -123.921359 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -373.036440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.036440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.773714 (E_RNA) where: Base-Base interactions energy: -280.017 where: short stacking energy: -101.436 Base-Backbone interact. energy: 2.472 local terms energy: -100.228886 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -564.119229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.119229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.592138 (E_RNA) where: Base-Base interactions energy: -406.827 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.051 local terms energy: -157.727685 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -568.904797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.904797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.172000 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.002 local terms energy: -168.095161 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -50.647 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: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -559.573156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.804317 (E_RNA) where: Base-Base interactions energy: -397.052 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.001 local terms energy: -163.868675 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -533.533947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.533947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789131 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.270 local terms energy: -147.411193 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -506.429399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.429399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.758969 (E_RNA) where: Base-Base interactions energy: -368.330 where: short stacking energy: -135.894 Base-Backbone interact. energy: -0.119 local terms energy: -138.310513 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -482.999979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.999979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.680302 (E_RNA) where: Base-Base interactions energy: -356.503 where: short stacking energy: -130.602 Base-Backbone interact. energy: 0.172 local terms energy: -131.349453 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -488.083873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.083873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.486096 (E_RNA) where: Base-Base interactions energy: -343.489 where: short stacking energy: -127.711 Base-Backbone interact. energy: -1.025 local terms energy: -144.972342 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -429.345848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.345848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.084288 (E_RNA) where: Base-Base interactions energy: -316.270 where: short stacking energy: -105.337 Base-Backbone interact. energy: -0.113 local terms energy: -117.701246 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -358.292663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.292663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.121003 (E_RNA) where: Base-Base interactions energy: -271.395 where: short stacking energy: -96.966 Base-Backbone interact. energy: 0.967 local terms energy: -95.692659 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -352.553410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.553410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.880276 (E_RNA) where: Base-Base interactions energy: -258.397 where: short stacking energy: -90.480 Base-Backbone interact. energy: 1.993 local terms energy: -101.476122 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -570.498897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.764664 (E_RNA) where: Base-Base interactions energy: -407.207 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.001 local terms energy: -163.989897 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -554.945913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.945913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.147722 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.002 local terms energy: -151.307322 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -556.127742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.127742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.618033 (E_RNA) where: Base-Base interactions energy: -400.048 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.019 local terms energy: -156.550852 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.781 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: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -530.561292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.561292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.030433 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -142.140 Base-Backbone interact. energy: -0.361 local terms energy: -142.839463 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -500.209738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.446223 (E_RNA) where: Base-Base interactions energy: -369.019 where: short stacking energy: -128.105 Base-Backbone interact. energy: 0.360 local terms energy: -133.786378 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -486.417284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.417284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.287496 (E_RNA) where: Base-Base interactions energy: -350.115 where: short stacking energy: -121.465 Base-Backbone interact. energy: -1.027 local terms energy: -136.145917 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -458.909315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.909315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.931108 (E_RNA) where: Base-Base interactions energy: -332.400 where: short stacking energy: -121.080 Base-Backbone interact. energy: -1.500 local terms energy: -128.030295 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -468.690155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.690155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.340762 (E_RNA) where: Base-Base interactions energy: -348.356 where: short stacking energy: -122.453 Base-Backbone interact. energy: -1.229 local terms energy: -119.755431 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -380.447897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.447897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.261490 (E_RNA) where: Base-Base interactions energy: -270.968 where: short stacking energy: -88.056 Base-Backbone interact. energy: 0.397 local terms energy: -113.789502 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -372.959899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.959899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.857597 (E_RNA) where: Base-Base interactions energy: -271.287 where: short stacking energy: -85.999 Base-Backbone interact. energy: 5.803 local terms energy: -112.374079 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -572.184039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.184039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.597847 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.001 local terms energy: -176.386922 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -52.305 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -559.377864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.377864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.848568 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.002 local terms energy: -153.239934 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -51.269 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -554.429564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.429564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.680951 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.247 local terms energy: -160.046722 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.442 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -536.089144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.089144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.409833 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.210 local terms energy: -140.029472 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -45.664 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -492.435842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.435842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.632059 (E_RNA) where: Base-Base interactions energy: -368.217 where: short stacking energy: -130.469 Base-Backbone interact. energy: 0.442 local terms energy: -125.857266 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -468.692499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.692499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.966592 (E_RNA) where: Base-Base interactions energy: -340.948 where: short stacking energy: -123.792 Base-Backbone interact. energy: -0.783 local terms energy: -129.234975 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -498.529543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.529543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.370594 (E_RNA) where: Base-Base interactions energy: -358.760 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.346 local terms energy: -140.264976 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -38.446 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -478.566378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.566378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.079332 (E_RNA) where: Base-Base interactions energy: -337.746 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.681 local terms energy: -143.652667 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -382.613771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.613771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.911855 (E_RNA) where: Base-Base interactions energy: -294.806 where: short stacking energy: -99.623 Base-Backbone interact. energy: -0.388 local terms energy: -90.717714 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -375.904820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.904820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.915099 (E_RNA) where: Base-Base interactions energy: -283.452 where: short stacking energy: -100.476 Base-Backbone interact. energy: 1.959 local terms energy: -99.421844 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -575.026779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.026779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371378 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.000 local terms energy: -161.579070 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -564.145040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.145040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.575765 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.579 local terms energy: -155.724088 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -552.693422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.295307 (E_RNA) where: Base-Base interactions energy: -393.444 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.031 local terms energy: -159.820307 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.010 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -549.639084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.639084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.014389 (E_RNA) where: Base-Base interactions energy: -391.575 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.306 local terms energy: -158.133295 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -44.764 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: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -463.457393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.457393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.221484 (E_RNA) where: Base-Base interactions energy: -334.161 where: short stacking energy: -109.887 Base-Backbone interact. energy: 0.417 local terms energy: -132.477440 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -491.731258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.731258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.651312 (E_RNA) where: Base-Base interactions energy: -365.064 where: short stacking energy: -128.078 Base-Backbone interact. energy: 3.305 local terms energy: -131.892141 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -42.217 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: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -485.284011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.284011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.376142 (E_RNA) where: Base-Base interactions energy: -361.543 where: short stacking energy: -127.984 Base-Backbone interact. energy: -0.679 local terms energy: -123.155010 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -39.731 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -473.213308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.213308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.216578 (E_RNA) where: Base-Base interactions energy: -348.445 where: short stacking energy: -123.436 Base-Backbone interact. energy: 0.570 local terms energy: -130.342101 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -370.128866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.128866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.741470 (E_RNA) where: Base-Base interactions energy: -284.858 where: short stacking energy: -98.150 Base-Backbone interact. energy: -1.405 local terms energy: -90.478585 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -368.162995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.162995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.191319 (E_RNA) where: Base-Base interactions energy: -270.413 where: short stacking energy: -88.925 Base-Backbone interact. energy: 1.350 local terms energy: -108.128554 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -571.642894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.642894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.812048 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.001 local terms energy: -165.176840 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -565.755729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.755729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.464433 (E_RNA) where: Base-Base interactions energy: -403.311 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.002 local terms energy: -163.150727 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -555.777894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.422744 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.001 local terms energy: -156.288765 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -545.922270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.922270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.161555 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.326 local terms energy: -154.481260 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -484.651260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.651260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.177246 (E_RNA) where: Base-Base interactions energy: -347.510 where: short stacking energy: -126.151 Base-Backbone interact. energy: -0.417 local terms energy: -139.249551 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -484.089640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.089640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.133743 (E_RNA) where: Base-Base interactions energy: -349.460 where: short stacking energy: -119.585 Base-Backbone interact. energy: -0.362 local terms energy: -135.312157 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -507.235351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.235351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.669738 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.209 local terms energy: -139.768405 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -39.807 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: 89 Temperature: 1.250000 Total energy: -472.170260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.170260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.443916 (E_RNA) where: Base-Base interactions energy: -350.366 where: short stacking energy: -128.156 Base-Backbone interact. energy: 0.392 local terms energy: -123.470725 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -377.522140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.522140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.354363 (E_RNA) where: Base-Base interactions energy: -276.733 where: short stacking energy: -88.149 Base-Backbone interact. energy: -0.993 local terms energy: -105.629055 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -349.837976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.837976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.753246 (E_RNA) where: Base-Base interactions energy: -273.149 where: short stacking energy: -88.305 Base-Backbone interact. energy: 3.862 local terms energy: -92.465410 where: bonds (distance) C4'-P energy: -8.984 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 11.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -575.111181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.111181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377899 (E_RNA) where: Base-Base interactions energy: -413.476 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.001 local terms energy: -162.004557 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -558.954869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.954869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.366213 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.007 local terms energy: -162.992280 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.411 (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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -536.757561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.757561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.004507 (E_RNA) where: Base-Base interactions energy: -389.083 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.260 local terms energy: -147.661778 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -550.672987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.672987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.166550 (E_RNA) where: Base-Base interactions energy: -392.219 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.003 local terms energy: -158.944999 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.434 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: 90 Temperature: 1.100000 Total energy: -493.941983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.941983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.115724 (E_RNA) where: Base-Base interactions energy: -362.663 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.233 local terms energy: -136.219963 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -485.217712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.217712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.364504 (E_RNA) where: Base-Base interactions energy: -349.303 where: short stacking energy: -127.904 Base-Backbone interact. energy: 1.610 local terms energy: -138.671228 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -491.969698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.969698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.630619 (E_RNA) where: Base-Base interactions energy: -362.327 where: short stacking energy: -131.942 Base-Backbone interact. energy: 2.521 local terms energy: -134.824285 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -472.822145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.822145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.343977 (E_RNA) where: Base-Base interactions energy: -348.558 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.246 local terms energy: -125.627775 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -387.351029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.351029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.171251 (E_RNA) where: Base-Base interactions energy: -295.945 where: short stacking energy: -101.009 Base-Backbone interact. energy: -0.359 local terms energy: -102.867330 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -310.581725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.581725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.237856 (E_RNA) where: Base-Base interactions energy: -228.813 where: short stacking energy: -72.531 Base-Backbone interact. energy: -1.251 local terms energy: -90.173678 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 9.656 (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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -571.734479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817133 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.000 local terms energy: -165.652353 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -562.781372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.781372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.901068 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.000 local terms energy: -158.556251 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.120 (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: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -539.093818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.093818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.259038 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.358 local terms energy: -149.500323 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -44.495 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: 91 Temperature: 1.050000 Total energy: -546.650881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.650881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352422 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.002 local terms energy: -158.086256 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -488.542114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.542114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.149856 (E_RNA) where: Base-Base interactions energy: -348.080 where: short stacking energy: -128.938 Base-Backbone interact. energy: -0.575 local terms energy: -143.494975 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -490.582247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.582247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.701682 (E_RNA) where: Base-Base interactions energy: -372.216 where: short stacking energy: -134.024 Base-Backbone interact. energy: 0.258 local terms energy: -119.743866 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -38.195 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: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -476.387335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.387335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.586787 (E_RNA) where: Base-Base interactions energy: -337.111 where: short stacking energy: -123.157 Base-Backbone interact. energy: -0.417 local terms energy: -142.058967 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 3.199 (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: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -478.556540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.556540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.426911 (E_RNA) where: Base-Base interactions energy: -343.222 where: short stacking energy: -124.524 Base-Backbone interact. energy: -0.457 local terms energy: -139.331936 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -386.997881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.997881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.661754 (E_RNA) where: Base-Base interactions energy: -271.107 where: short stacking energy: -95.459 Base-Backbone interact. energy: 1.342 local terms energy: -130.183692 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 9.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -314.193780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.193780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.668567 (E_RNA) where: Base-Base interactions energy: -231.588 where: short stacking energy: -74.804 Base-Backbone interact. energy: -1.039 local terms energy: -91.041517 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -572.675918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.675918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921905 (E_RNA) where: Base-Base interactions energy: -399.725 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.005 local terms energy: -173.191995 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -51.700 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: 92 Temperature: 0.950000 Total energy: -570.569125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.569125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.862355 (E_RNA) where: Base-Base interactions energy: -409.419 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.198 local terms energy: -161.712389 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -548.487425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.487425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.948435 (E_RNA) where: Base-Base interactions energy: -402.189 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.006 local terms energy: -146.753193 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -48.193 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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -542.802127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.802127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.898598 (E_RNA) where: Base-Base interactions energy: -386.726 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.296 local terms energy: -156.150697 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -504.386279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.386279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.073940 (E_RNA) where: Base-Base interactions energy: -364.680 where: short stacking energy: -126.215 Base-Backbone interact. energy: 1.082 local terms energy: -141.476511 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -501.471254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.471254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.326061 (E_RNA) where: Base-Base interactions energy: -361.504 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.591 local terms energy: -143.230344 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -475.836705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.836705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016375 (E_RNA) where: Base-Base interactions energy: -348.710 where: short stacking energy: -120.850 Base-Backbone interact. energy: 0.645 local terms energy: -133.518922 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -462.560162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.560162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.467044 (E_RNA) where: Base-Base interactions energy: -330.198 where: short stacking energy: -116.119 Base-Backbone interact. energy: 0.949 local terms energy: -134.217482 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -35.559 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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -356.058018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.058018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.916289 (E_RNA) where: Base-Base interactions energy: -254.362 where: short stacking energy: -87.645 Base-Backbone interact. energy: -0.386 local terms energy: -105.167691 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 3.858 (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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -387.071555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.071555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.264775 (E_RNA) where: Base-Base interactions energy: -287.973 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.843 local terms energy: -107.448485 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -26.598 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: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -574.845244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.845244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.143724 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.001 local terms energy: -165.188115 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.298 (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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -571.948795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.225890 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.000 local terms energy: -165.351223 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -539.443823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.443823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.723705 (E_RNA) where: Base-Base interactions energy: -389.631 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.005 local terms energy: -150.087305 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -49.093 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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -500.350563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.350563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.439647 (E_RNA) where: Base-Base interactions energy: -352.812 where: short stacking energy: -121.748 Base-Backbone interact. energy: 0.100 local terms energy: -149.727753 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -527.561650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.561650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.617893 (E_RNA) where: Base-Base interactions energy: -380.596 where: short stacking energy: -137.942 Base-Backbone interact. energy: -0.211 local terms energy: -149.688561 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -494.115577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.115577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.510171 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.815 local terms energy: -130.177239 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 3.395 (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: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -478.934661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.934661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.487650 (E_RNA) where: Base-Base interactions energy: -350.614 where: short stacking energy: -125.184 Base-Backbone interact. energy: 0.561 local terms energy: -131.434682 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -38.362 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -399.538978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.538978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.907412 (E_RNA) where: Base-Base interactions energy: -289.858 where: short stacking energy: -94.496 Base-Backbone interact. energy: -0.492 local terms energy: -111.557748 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -452.364377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.364377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.904990 (E_RNA) where: Base-Base interactions energy: -319.726 where: short stacking energy: -115.232 Base-Backbone interact. energy: 0.492 local terms energy: -135.671372 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -316.732797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.300684 (E_RNA) where: Base-Base interactions energy: -231.697 where: short stacking energy: -87.233 Base-Backbone interact. energy: 2.445 local terms energy: -97.048706 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 9.568 (S_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: -568.716335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.716335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.277351 (E_RNA) where: Base-Base interactions energy: -408.820 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.000 local terms energy: -160.457590 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -570.112862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.112862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219660 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.043 local terms energy: -160.576400 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -47.749 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -550.774356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.050095 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.009 local terms energy: -146.543506 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -503.614457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.614457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.025775 (E_RNA) where: Base-Base interactions energy: -375.229 where: short stacking energy: -129.721 Base-Backbone interact. energy: -0.603 local terms energy: -128.193932 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -533.318377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.318377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.898168 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.384 local terms energy: -147.617947 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -483.348654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.348654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.601998 (E_RNA) where: Base-Base interactions energy: -363.556 where: short stacking energy: -130.384 Base-Backbone interact. energy: -0.804 local terms energy: -121.242431 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -476.859658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.859658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.740439 (E_RNA) where: Base-Base interactions energy: -338.169 where: short stacking energy: -129.125 Base-Backbone interact. energy: -0.398 local terms energy: -142.173344 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -389.911804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.911804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.333426 (E_RNA) where: Base-Base interactions energy: -283.207 where: short stacking energy: -102.722 Base-Backbone interact. energy: 4.282 local terms energy: -116.407813 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -454.199442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.199442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.609314 (E_RNA) where: Base-Base interactions energy: -321.566 where: short stacking energy: -118.063 Base-Backbone interact. energy: 0.529 local terms energy: -134.572372 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -328.536411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.536411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.014797 (E_RNA) where: Base-Base interactions energy: -242.337 where: short stacking energy: -84.287 Base-Backbone interact. energy: 0.271 local terms energy: -101.773108 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 13.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -571.000362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.396913 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.001 local terms energy: -161.936523 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -556.627290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.627290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228077 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.001 local terms energy: -163.167295 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -48.914 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -557.933151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.933151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505939 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.001 local terms energy: -159.228591 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.707 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: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -535.835695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.835695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.750667 (E_RNA) where: Base-Base interactions energy: -381.065 where: short stacking energy: -140.520 Base-Backbone interact. energy: -0.845 local terms energy: -154.841117 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -502.397877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.397877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.139209 (E_RNA) where: Base-Base interactions energy: -379.669 where: short stacking energy: -136.546 Base-Backbone interact. energy: 7.788 local terms energy: -131.258276 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -38.491 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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -484.634352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.634352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.326011 (E_RNA) where: Base-Base interactions energy: -366.549 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.954 local terms energy: -117.915010 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -480.756435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.756435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.251660 (E_RNA) where: Base-Base interactions energy: -349.752 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.203 local terms energy: -131.296542 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -39.280 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: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -470.098473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.098473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.482521 (E_RNA) where: Base-Base interactions energy: -348.881 where: short stacking energy: -128.836 Base-Backbone interact. energy: 0.635 local terms energy: -124.236617 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -373.422483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.422483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.742102 (E_RNA) where: Base-Base interactions energy: -275.537 where: short stacking energy: -90.512 Base-Backbone interact. energy: -0.070 local terms energy: -101.135016 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -333.386489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.386489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.007197 (E_RNA) where: Base-Base interactions energy: -252.763 where: short stacking energy: -70.009 Base-Backbone interact. energy: 2.925 local terms energy: -100.495807 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 16.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -573.635515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.635515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.188696 (E_RNA) where: Base-Base interactions energy: -405.026 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.002 local terms energy: -169.159994 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -558.236365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.522296 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.000 local terms energy: -164.223389 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.820 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -556.234155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.234155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.429831 (E_RNA) where: Base-Base interactions energy: -402.585 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.001 local terms energy: -153.843684 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.390 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -541.086339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.086339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.318675 (E_RNA) where: Base-Base interactions energy: -378.639 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.004 local terms energy: -162.675245 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -47.311 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: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -510.332441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.332441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.568995 (E_RNA) where: Base-Base interactions energy: -384.623 where: short stacking energy: -130.807 Base-Backbone interact. energy: 7.587 local terms energy: -133.533078 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -498.933887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.933887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.380078 (E_RNA) where: Base-Base interactions energy: -361.589 where: short stacking energy: -133.229 Base-Backbone interact. energy: 0.299 local terms energy: -138.089936 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -38.459 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -473.577507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.577507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.285728 (E_RNA) where: Base-Base interactions energy: -342.052 where: short stacking energy: -122.869 Base-Backbone interact. energy: -0.900 local terms energy: -132.334469 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -467.543784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.543784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.320593 (E_RNA) where: Base-Base interactions energy: -338.939 where: short stacking energy: -124.935 Base-Backbone interact. energy: -1.763 local terms energy: -129.618598 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -382.259119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.259119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.661358 (E_RNA) where: Base-Base interactions energy: -292.861 where: short stacking energy: -91.653 Base-Backbone interact. energy: 0.224 local terms energy: -98.025091 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 8.402 (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: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -312.216382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.216382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.328390 (E_RNA) where: Base-Base interactions energy: -231.121 where: short stacking energy: -77.216 Base-Backbone interact. energy: -1.246 local terms energy: -100.960895 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 21.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -572.207733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.207733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.493302 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.002 local terms energy: -165.539974 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.326 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -561.095710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.095710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.209327 (E_RNA) where: Base-Base interactions energy: -398.643 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.001 local terms energy: -162.889985 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.114 (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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -554.868928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.868928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.239457 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.254 local terms energy: -150.679196 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -48.644 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -525.543130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.543130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058918 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.287 local terms energy: -142.938090 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -43.417 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: 97 Temperature: 1.100000 Total energy: -515.766097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.766097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.341183 (E_RNA) where: Base-Base interactions energy: -379.813 where: short stacking energy: -134.513 Base-Backbone interact. energy: 2.876 local terms energy: -139.404465 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -486.268953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.268953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.950939 (E_RNA) where: Base-Base interactions energy: -353.538 where: short stacking energy: -126.215 Base-Backbone interact. energy: -0.256 local terms energy: -135.156199 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -484.781704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.781704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.114850 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -131.958 Base-Backbone interact. energy: -1.167 local terms energy: -121.061645 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -469.391524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.391524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.867978 (E_RNA) where: Base-Base interactions energy: -335.775 where: short stacking energy: -124.488 Base-Backbone interact. energy: 0.146 local terms energy: -136.239215 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 2.476 (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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -357.375826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.375826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.816035 (E_RNA) where: Base-Base interactions energy: -249.296 where: short stacking energy: -87.648 Base-Backbone interact. energy: -0.384 local terms energy: -117.136480 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -327.669803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.669803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.049965 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.960 local terms energy: -93.293475 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -572.168233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.480314 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.002 local terms energy: -158.897440 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.573 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -554.714551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.714551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.953684 (E_RNA) where: Base-Base interactions energy: -393.596 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.026 local terms energy: -161.455450 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -543.532381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.716922 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -146.939 Base-Backbone interact. energy: -0.097 local terms energy: -153.453462 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -546.530390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.530390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.090519 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.418 local terms energy: -146.597342 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -506.432788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.432788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.752750 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -135.592 Base-Backbone interact. energy: 0.844 local terms energy: -137.051639 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -487.434420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.434420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.781446 (E_RNA) where: Base-Base interactions energy: -359.625 where: short stacking energy: -123.401 Base-Backbone interact. energy: -0.120 local terms energy: -128.036631 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -36.238 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -484.534866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.534866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.434882 (E_RNA) where: Base-Base interactions energy: -353.286 where: short stacking energy: -130.024 Base-Backbone interact. energy: -1.091 local terms energy: -134.057391 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -463.537806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.537806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.157954 (E_RNA) where: Base-Base interactions energy: -332.940 where: short stacking energy: -122.256 Base-Backbone interact. energy: 3.521 local terms energy: -137.738704 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -352.996042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.996042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.875223 (E_RNA) where: Base-Base interactions energy: -253.662 where: short stacking energy: -83.113 Base-Backbone interact. energy: 0.323 local terms energy: -111.048671 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 10.879 (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: 98 Temperature: 1.350000 Total energy: -342.101454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.101454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.800611 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -86.880 Base-Backbone interact. energy: -0.641 local terms energy: -100.469537 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 7.699 (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: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -575.496338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.496338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.881509 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.000 local terms energy: -162.239299 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.980 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -559.699577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.956494 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -157.025 Base-Backbone interact. energy: 0.034 local terms energy: -159.736894 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -541.901571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.901571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.044481 (E_RNA) where: Base-Base interactions energy: -393.672 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.013 local terms energy: -148.359400 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -542.731301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.731301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.483875 (E_RNA) where: Base-Base interactions energy: -392.247 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.001 local terms energy: -151.236242 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.419 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: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -519.825721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.825721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.344599 (E_RNA) where: Base-Base interactions energy: -373.063 where: short stacking energy: -135.823 Base-Backbone interact. energy: 0.184 local terms energy: -147.465580 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -40.497 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: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -484.386740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.386740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.253397 (E_RNA) where: Base-Base interactions energy: -352.402 where: short stacking energy: -130.886 Base-Backbone interact. energy: 2.940 local terms energy: -135.792216 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -39.686 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -493.379906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.379906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.171895 (E_RNA) where: Base-Base interactions energy: -361.915 where: short stacking energy: -139.333 Base-Backbone interact. energy: 0.222 local terms energy: -134.478443 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -473.900981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.900981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.360495 (E_RNA) where: Base-Base interactions energy: -333.831 where: short stacking energy: -121.807 Base-Backbone interact. energy: 0.412 local terms energy: -142.941487 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 2.460 (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: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -378.951087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.951087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.267675 (E_RNA) where: Base-Base interactions energy: -288.751 where: short stacking energy: -102.011 Base-Backbone interact. energy: -0.997 local terms energy: -99.519356 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -2.070 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -322.547849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.547849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.304067 (E_RNA) where: Base-Base interactions energy: -227.104 where: short stacking energy: -91.843 Base-Backbone interact. energy: -0.549 local terms energy: -106.651365 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 11.756 (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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -572.236894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.236894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601551 (E_RNA) where: Base-Base interactions energy: -415.717 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.002 local terms energy: -156.882704 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.912 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: 100 Temperature: 0.950000 Total energy: -565.735284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.735284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854793 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.307 local terms energy: -165.488699 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -543.321050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.321050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.807276 (E_RNA) where: Base-Base interactions energy: -397.642 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.005 local terms energy: -146.160332 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -48.237 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -543.030921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.030921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.423081 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.048 local terms energy: -156.500200 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.622 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: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -503.181684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.181684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.445305 (E_RNA) where: Base-Base interactions energy: -369.840 where: short stacking energy: -138.902 Base-Backbone interact. energy: 0.384 local terms energy: -134.989105 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -486.868258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.868258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487925 (E_RNA) where: Base-Base interactions energy: -352.521 where: short stacking energy: -126.110 Base-Backbone interact. energy: 0.164 local terms energy: -136.131205 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -36.238 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -484.486897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.486897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.623338 (E_RNA) where: Base-Base interactions energy: -362.180 where: short stacking energy: -131.910 Base-Backbone interact. energy: 0.742 local terms energy: -125.185726 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -465.959255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.959255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.857732 (E_RNA) where: Base-Base interactions energy: -349.543 where: short stacking energy: -127.799 Base-Backbone interact. energy: 0.112 local terms energy: -120.426005 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -355.342831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.342831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.019092 (E_RNA) where: Base-Base interactions energy: -262.391 where: short stacking energy: -86.975 Base-Backbone interact. energy: 1.313 local terms energy: -100.941085 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -331.719891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.719891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.764295 (E_RNA) where: Base-Base interactions energy: -244.352 where: short stacking energy: -80.008 Base-Backbone interact. energy: -1.402 local terms energy: -90.010346 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -570.513407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.513407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570227 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.124 local terms energy: -163.588347 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -564.066128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.066128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331073 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.125 local terms energy: -162.723867 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -558.934065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.934065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.721435 (E_RNA) where: Base-Base interactions energy: -391.657 where: short stacking energy: -148.093 Base-Backbone interact. energy: -0.019 local terms energy: -168.045338 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -52.301 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -550.652836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.652836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855646 (E_RNA) where: Base-Base interactions energy: -399.707 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.002 local terms energy: -151.146914 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -49.908 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -499.691375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.691375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.783313 (E_RNA) where: Base-Base interactions energy: -369.017 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.141 local terms energy: -131.625594 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -473.828908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.828908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.035861 (E_RNA) where: Base-Base interactions energy: -336.619 where: short stacking energy: -125.153 Base-Backbone interact. energy: 0.372 local terms energy: -138.789052 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -36.651 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -501.295241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.295241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.592200 (E_RNA) where: Base-Base interactions energy: -360.444 where: short stacking energy: -131.656 Base-Backbone interact. energy: 1.822 local terms energy: -142.970022 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -39.810 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: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -416.652049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.652049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.246628 (E_RNA) where: Base-Base interactions energy: -309.006 where: short stacking energy: -123.316 Base-Backbone interact. energy: 0.364 local terms energy: -120.017576 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 11.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -442.577398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.577398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.126527 (E_RNA) where: Base-Base interactions energy: -319.145 where: short stacking energy: -110.446 Base-Backbone interact. energy: 1.371 local terms energy: -129.352206 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -38.067 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: 101 Temperature: 1.350000 Total energy: -402.085643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.085643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.353397 (E_RNA) where: Base-Base interactions energy: -296.450 where: short stacking energy: -108.295 Base-Backbone interact. energy: -0.516 local terms energy: -113.387748 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 8.268 (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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -574.401161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.758147 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -150.838 Base-Backbone interact. energy: -0.001 local terms energy: -169.619544 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -566.679592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319621 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.001 local terms energy: -159.725023 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -549.829305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.829305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.177363 (E_RNA) where: Base-Base interactions energy: -393.949 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.208 local terms energy: -156.020151 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -50.507 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -546.532591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.532591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.915065 (E_RNA) where: Base-Base interactions energy: -397.752 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.063 local terms energy: -149.099243 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -50.088 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: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -505.217471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.217471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.939482 (E_RNA) where: Base-Base interactions energy: -371.334 where: short stacking energy: -137.314 Base-Backbone interact. energy: 4.588 local terms energy: -139.193277 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -494.816974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.816974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.249913 (E_RNA) where: Base-Base interactions energy: -353.790 where: short stacking energy: -125.763 Base-Backbone interact. energy: 1.222 local terms energy: -143.681670 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -489.117685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.117685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.156808 (E_RNA) where: Base-Base interactions energy: -358.105 where: short stacking energy: -121.679 Base-Backbone interact. energy: 1.081 local terms energy: -133.132899 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -397.789730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.789730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.428217 (E_RNA) where: Base-Base interactions energy: -294.629 where: short stacking energy: -101.409 Base-Backbone interact. energy: -0.355 local terms energy: -111.603864 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -454.966501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.966501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.969962 (E_RNA) where: Base-Base interactions energy: -328.928 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.768 local terms energy: -128.273862 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -437.009198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.009198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.307898 (E_RNA) where: Base-Base interactions energy: -325.285 where: short stacking energy: -124.598 Base-Backbone interact. energy: 1.342 local terms energy: -116.365515 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -571.070937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.070937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.289347 (E_RNA) where: Base-Base interactions energy: -405.012 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.001 local terms energy: -166.524653 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -552.717525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.717525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.967153 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.244 local terms energy: -153.350406 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.942 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -562.018249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.018249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345556 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.001 local terms energy: -159.948142 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -51.651 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -539.601121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.601121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.217265 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.045 local terms energy: -145.921861 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -49.314 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -500.404874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.404874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.949678 (E_RNA) where: Base-Base interactions energy: -351.658 where: short stacking energy: -133.653 Base-Backbone interact. energy: -0.204 local terms energy: -150.087880 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -488.415317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.415317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.896459 (E_RNA) where: Base-Base interactions energy: -359.077 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.862 local terms energy: -129.957880 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -485.274219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.274219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561826 (E_RNA) where: Base-Base interactions energy: -359.173 where: short stacking energy: -127.643 Base-Backbone interact. energy: -0.647 local terms energy: -125.741290 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -37.423 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -479.485105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.485105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.183032 (E_RNA) where: Base-Base interactions energy: -337.695 where: short stacking energy: -123.631 Base-Backbone interact. energy: 1.157 local terms energy: -145.644970 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -366.339265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.339265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.311507 (E_RNA) where: Base-Base interactions energy: -281.251 where: short stacking energy: -107.497 Base-Backbone interact. energy: -0.493 local terms energy: -93.886954 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -390.319315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.319315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.195345 (E_RNA) where: Base-Base interactions energy: -296.325 where: short stacking energy: -105.028 Base-Backbone interact. energy: -0.459 local terms energy: -101.411992 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -557.316073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.524286 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.013 local terms energy: -150.576715 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.208 (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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -560.455739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.455739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.690520 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.002 local terms energy: -158.410433 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -562.504097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841154 (E_RNA) where: Base-Base interactions energy: -405.015 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.001 local terms energy: -158.385271 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -537.216985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.216985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.340831 (E_RNA) where: Base-Base interactions energy: -392.982 where: short stacking energy: -142.587 Base-Backbone interact. energy: -0.006 local terms energy: -144.353438 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.767 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -497.951253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.951253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.668497 (E_RNA) where: Base-Base interactions energy: -364.778 where: short stacking energy: -122.954 Base-Backbone interact. energy: 4.409 local terms energy: -138.299202 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -39.317 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -490.250770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.250770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.802086 (E_RNA) where: Base-Base interactions energy: -361.441 where: short stacking energy: -136.180 Base-Backbone interact. energy: 0.065 local terms energy: -129.425760 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -474.098499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.098499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.719291 (E_RNA) where: Base-Base interactions energy: -351.372 where: short stacking energy: -129.343 Base-Backbone interact. energy: -0.699 local terms energy: -125.647448 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -484.328058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.328058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.830163 (E_RNA) where: Base-Base interactions energy: -348.302 where: short stacking energy: -123.672 Base-Backbone interact. energy: -0.119 local terms energy: -136.408752 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -39.284 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: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -425.459806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.459806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.009376 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -103.049 Base-Backbone interact. energy: -0.772 local terms energy: -117.864911 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -343.294490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.294490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.247186 (E_RNA) where: Base-Base interactions energy: -255.502 where: short stacking energy: -77.865 Base-Backbone interact. energy: 1.678 local terms energy: -98.423698 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 8.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -562.000017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.000017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.363315 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.002 local terms energy: -168.615741 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.741 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: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -570.982999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197629 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.629377 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -556.433203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.433203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.648242 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -149.862 Base-Backbone interact. energy: -0.004 local terms energy: -148.787362 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -531.459658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.459658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.085079 (E_RNA) where: Base-Base interactions energy: -380.530 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.003 local terms energy: -151.551890 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -48.420 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -498.348609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.348609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.056973 (E_RNA) where: Base-Base interactions energy: -359.924 where: short stacking energy: -127.239 Base-Backbone interact. energy: -0.827 local terms energy: -139.305681 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -478.763394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.763394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.123358 (E_RNA) where: Base-Base interactions energy: -344.163 where: short stacking energy: -124.131 Base-Backbone interact. energy: -0.647 local terms energy: -135.313267 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -481.224732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.224732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.117235 (E_RNA) where: Base-Base interactions energy: -349.962 where: short stacking energy: -130.781 Base-Backbone interact. energy: -1.430 local terms energy: -132.724758 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -469.992107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.992107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.080418 (E_RNA) where: Base-Base interactions energy: -336.392 where: short stacking energy: -118.383 Base-Backbone interact. energy: 4.122 local terms energy: -139.809945 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -445.737092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.737092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.204396 (E_RNA) where: Base-Base interactions energy: -309.695 where: short stacking energy: -121.285 Base-Backbone interact. energy: -1.356 local terms energy: -139.153994 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -319.713710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.713710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.744833 (E_RNA) where: Base-Base interactions energy: -244.783 where: short stacking energy: -89.273 Base-Backbone interact. energy: -2.864 local terms energy: -89.098441 where: bonds (distance) C4'-P energy: -4.891 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 17.031 (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: 106 Temperature: 0.900000 Total energy: -568.546977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.546977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.988002 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.001 local terms energy: -154.814420 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.143 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -557.988419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.988419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182409 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.001 local terms energy: -158.390852 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -52.063 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: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -539.213256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.213256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.657589 (E_RNA) where: Base-Base interactions energy: -390.649 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.364 local terms energy: -148.644860 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.704 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -538.588745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.588745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.409661 (E_RNA) where: Base-Base interactions energy: -388.908 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.001 local terms energy: -150.500081 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -48.449 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: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -487.004117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.004117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.569616 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -133.801 Base-Backbone interact. energy: -0.133 local terms energy: -135.389079 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 4.565 (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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -487.411637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.411637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.896979 (E_RNA) where: Base-Base interactions energy: -357.492 where: short stacking energy: -128.136 Base-Backbone interact. energy: -0.829 local terms energy: -131.576405 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -489.875340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.875340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.160181 (E_RNA) where: Base-Base interactions energy: -369.915 where: short stacking energy: -142.111 Base-Backbone interact. energy: 1.271 local terms energy: -122.617751 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -486.771602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.771602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.296267 (E_RNA) where: Base-Base interactions energy: -344.183 where: short stacking energy: -129.585 Base-Backbone interact. energy: 1.695 local terms energy: -144.809130 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -40.583 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: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -357.348376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.348376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.174181 (E_RNA) where: Base-Base interactions energy: -261.931 where: short stacking energy: -77.241 Base-Backbone interact. energy: 2.809 local terms energy: -102.184397 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -445.537168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.537168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.038235 (E_RNA) where: Base-Base interactions energy: -316.859 where: short stacking energy: -114.557 Base-Backbone interact. energy: -0.535 local terms energy: -132.643959 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 4.501 (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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -563.177283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568498 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.002 local terms energy: -164.472999 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -49.445 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: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -557.136621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.136621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.144762 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.001 local terms energy: -159.381010 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -49.687 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -541.447302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.447302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.297360 (E_RNA) where: Base-Base interactions energy: -389.846 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.326 local terms energy: -154.485243 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -538.848144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.848144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.484918 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.014 local terms energy: -150.346492 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -493.424164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.424164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.981602 (E_RNA) where: Base-Base interactions energy: -359.431 where: short stacking energy: -136.428 Base-Backbone interact. energy: 0.195 local terms energy: -138.745509 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -486.836365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.836365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.823810 (E_RNA) where: Base-Base interactions energy: -350.166 where: short stacking energy: -131.406 Base-Backbone interact. energy: -0.003 local terms energy: -139.654354 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -469.011113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.011113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.957259 (E_RNA) where: Base-Base interactions energy: -335.925 where: short stacking energy: -121.007 Base-Backbone interact. energy: 1.780 local terms energy: -137.811554 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -481.889431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.889431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.969640 (E_RNA) where: Base-Base interactions energy: -342.368 where: short stacking energy: -124.648 Base-Backbone interact. energy: 0.845 local terms energy: -141.446602 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -39.534 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: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -375.823233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.823233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.864289 (E_RNA) where: Base-Base interactions energy: -282.257 where: short stacking energy: -103.630 Base-Backbone interact. energy: 6.584 local terms energy: -116.660816 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 16.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -426.835316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.835316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.601908 (E_RNA) where: Base-Base interactions energy: -318.535 where: short stacking energy: -111.224 Base-Backbone interact. energy: -2.234 local terms energy: -112.832627 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -570.829995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.829995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.030769 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.001 local terms energy: -161.196973 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.072 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: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -563.133965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.537989 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.043 local terms energy: -161.319437 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -51.497 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -548.481613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.481613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.682100 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -151.757 Base-Backbone interact. energy: 1.253 local terms energy: -157.743646 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -539.912583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238797 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.220 local terms energy: -155.816942 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -491.428784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.428784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.507045 (E_RNA) where: Base-Base interactions energy: -354.351 where: short stacking energy: -127.032 Base-Backbone interact. energy: -0.511 local terms energy: -138.645269 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -37.107 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: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -473.121597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.121597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.364421 (E_RNA) where: Base-Base interactions energy: -346.034 where: short stacking energy: -124.961 Base-Backbone interact. energy: -0.014 local terms energy: -130.315871 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -482.230330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.230330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.930540 (E_RNA) where: Base-Base interactions energy: -360.596 where: short stacking energy: -135.110 Base-Backbone interact. energy: 1.882 local terms energy: -129.216461 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -464.359366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.359366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.421856 (E_RNA) where: Base-Base interactions energy: -334.534 where: short stacking energy: -120.555 Base-Backbone interact. energy: 0.339 local terms energy: -131.226586 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -40.751 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -440.764638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.764638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.295901 (E_RNA) where: Base-Base interactions energy: -321.029 where: short stacking energy: -114.360 Base-Backbone interact. energy: 0.043 local terms energy: -120.310102 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -360.598019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.598019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.797956 (E_RNA) where: Base-Base interactions energy: -268.249 where: short stacking energy: -93.263 Base-Backbone interact. energy: 3.588 local terms energy: -104.136419 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -567.860248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.860248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.108651 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.035 local terms energy: -159.133982 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.666 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -550.687073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.687073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.352231 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.019 local terms energy: -155.073428 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -48.885 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: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -546.714388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.714388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.874812 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.005 local terms energy: -153.759004 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -528.221321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.044831 (E_RNA) where: Base-Base interactions energy: -382.889 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.579 local terms energy: -145.577209 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -506.280995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.280995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.899922 (E_RNA) where: Base-Base interactions energy: -360.121 where: short stacking energy: -130.916 Base-Backbone interact. energy: 0.518 local terms energy: -149.297181 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -38.929 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -500.919202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.919202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.222481 (E_RNA) where: Base-Base interactions energy: -370.919 where: short stacking energy: -134.946 Base-Backbone interact. energy: 3.837 local terms energy: -137.140540 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -475.156421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.156421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893034 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -131.646 Base-Backbone interact. energy: -0.746 local terms energy: -128.665652 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -476.511846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.066768 (E_RNA) where: Base-Base interactions energy: -361.953 where: short stacking energy: -127.020 Base-Backbone interact. energy: 3.297 local terms energy: -118.410958 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -440.542961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.542961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.637284 (E_RNA) where: Base-Base interactions energy: -319.975 where: short stacking energy: -104.606 Base-Backbone interact. energy: -0.570 local terms energy: -122.091980 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -355.574843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.574843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.832575 (E_RNA) where: Base-Base interactions energy: -266.016 where: short stacking energy: -89.106 Base-Backbone interact. energy: 0.204 local terms energy: -94.020557 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -566.511237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.511237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801234 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.003 local terms energy: -166.368228 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -51.557 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -562.979250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.979250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.316765 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.001 local terms energy: -154.296620 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -50.769 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -549.558856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.558856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980181 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.008 local terms energy: -155.785486 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -528.612572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.612572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.020842 (E_RNA) where: Base-Base interactions energy: -395.520 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.030 local terms energy: -134.169874 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -487.660443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.660443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.634800 (E_RNA) where: Base-Base interactions energy: -354.111 where: short stacking energy: -126.504 Base-Backbone interact. energy: 1.684 local terms energy: -136.207818 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -495.888755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.888755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.307520 (E_RNA) where: Base-Base interactions energy: -363.174 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.445 local terms energy: -134.688109 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 2.419 (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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -480.184835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.184835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.817596 (E_RNA) where: Base-Base interactions energy: -357.119 where: short stacking energy: -128.775 Base-Backbone interact. energy: -0.601 local terms energy: -124.097421 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -473.231775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.231775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.600483 (E_RNA) where: Base-Base interactions energy: -342.216 where: short stacking energy: -133.061 Base-Backbone interact. energy: 1.585 local terms energy: -135.969789 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -454.891373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.891373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.655710 (E_RNA) where: Base-Base interactions energy: -332.338 where: short stacking energy: -112.925 Base-Backbone interact. energy: -0.283 local terms energy: -123.035472 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -32.478 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: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -364.584683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.584683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.468288 (E_RNA) where: Base-Base interactions energy: -260.388 where: short stacking energy: -92.490 Base-Backbone interact. energy: -0.139 local terms energy: -110.941220 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 6.884 (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: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -563.031105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.031105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138418 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.009 local terms energy: -161.216215 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -562.473080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549432 (E_RNA) where: Base-Base interactions energy: -403.034 where: short stacking energy: -149.709 Base-Backbone interact. energy: 0.997 local terms energy: -160.512304 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -542.155978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.155978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.822183 (E_RNA) where: Base-Base interactions energy: -398.926 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.112 local terms energy: -143.784448 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -549.311697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.311697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.680821 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -148.720 Base-Backbone interact. energy: -0.005 local terms energy: -159.353900 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.460 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: 111 Temperature: 1.100000 Total energy: -500.679853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.679853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.830022 (E_RNA) where: Base-Base interactions energy: -362.412 where: short stacking energy: -136.641 Base-Backbone interact. energy: -0.269 local terms energy: -139.149778 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -493.524552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.524552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.547985 (E_RNA) where: Base-Base interactions energy: -353.273 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.882 local terms energy: -140.392997 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -491.568282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.568282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.885317 (E_RNA) where: Base-Base interactions energy: -348.140 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.799 local terms energy: -147.945488 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -467.136624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.136624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.249507 (E_RNA) where: Base-Base interactions energy: -340.166 where: short stacking energy: -125.532 Base-Backbone interact. energy: 2.368 local terms energy: -131.451233 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -459.098824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.098824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.807207 (E_RNA) where: Base-Base interactions energy: -335.220 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.506 local terms energy: -126.081098 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -345.151847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.151847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.542592 (E_RNA) where: Base-Base interactions energy: -251.977 where: short stacking energy: -85.763 Base-Backbone interact. energy: 1.666 local terms energy: -103.389234 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -567.253420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.253420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811836 (E_RNA) where: Base-Base interactions energy: -399.539 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.003 local terms energy: -168.543349 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -565.868363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336280 (E_RNA) where: Base-Base interactions energy: -407.276 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.006 local terms energy: -159.053670 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -559.955005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.955005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.295836 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.001 local terms energy: -159.023108 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -556.918479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.918479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362530 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.057 local terms energy: -155.523735 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -53.439 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -503.433525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.433525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.011975 (E_RNA) where: Base-Base interactions energy: -359.212 where: short stacking energy: -129.165 Base-Backbone interact. energy: -0.210 local terms energy: -146.589509 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -486.165783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.165783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.754307 (E_RNA) where: Base-Base interactions energy: -347.078 where: short stacking energy: -122.771 Base-Backbone interact. energy: -0.127 local terms energy: -140.549377 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -36.726 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -493.781015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.781015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289520 (E_RNA) where: Base-Base interactions energy: -364.839 where: short stacking energy: -138.389 Base-Backbone interact. energy: 0.558 local terms energy: -135.008541 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -455.741450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.741450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.304298 (E_RNA) where: Base-Base interactions energy: -329.912 where: short stacking energy: -115.544 Base-Backbone interact. energy: -0.277 local terms energy: -127.115789 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -35.561 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: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -373.107172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.107172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.157001 (E_RNA) where: Base-Base interactions energy: -265.982 where: short stacking energy: -101.557 Base-Backbone interact. energy: -1.968 local terms energy: -114.413863 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 9.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -443.838660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.838660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.605587 (E_RNA) where: Base-Base interactions energy: -325.213 where: short stacking energy: -112.922 Base-Backbone interact. energy: -0.737 local terms energy: -126.655308 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -573.716262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.716262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079794 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.002 local terms energy: -169.403154 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -553.035791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.035791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.319416 (E_RNA) where: Base-Base interactions energy: -401.103 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.002 local terms energy: -152.214017 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -48.513 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -564.694027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985829 (E_RNA) where: Base-Base interactions energy: -408.993 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.001 local terms energy: -155.991805 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -47.481 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -546.904318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.904318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.292215 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.176 local terms energy: -155.488513 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -511.248156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.248156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.949218 (E_RNA) where: Base-Base interactions energy: -383.302 where: short stacking energy: -139.988 Base-Backbone interact. energy: 0.738 local terms energy: -129.385161 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -41.791 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: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -480.244903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.244903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.461034 (E_RNA) where: Base-Base interactions energy: -349.087 where: short stacking energy: -123.830 Base-Backbone interact. energy: 1.878 local terms energy: -134.252941 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -37.948 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -472.738348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.738348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.157608 (E_RNA) where: Base-Base interactions energy: -343.519 where: short stacking energy: -124.349 Base-Backbone interact. energy: -1.275 local terms energy: -132.443249 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -442.320788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.320788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.558236 (E_RNA) where: Base-Base interactions energy: -318.747 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.548 local terms energy: -124.263689 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -375.816805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.816805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.333028 (E_RNA) where: Base-Base interactions energy: -271.874 where: short stacking energy: -95.666 Base-Backbone interact. energy: -1.005 local terms energy: -110.897310 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -434.289748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.289748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.141140 (E_RNA) where: Base-Base interactions energy: -317.871 where: short stacking energy: -102.765 Base-Backbone interact. energy: -0.315 local terms energy: -118.955370 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -558.681265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.681265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.957305 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.013 local terms energy: -159.850052 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -51.394 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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -562.845169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.845169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.079701 (E_RNA) where: Base-Base interactions energy: -406.418 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.214 local terms energy: -156.890433 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.235 (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: 114 Temperature: 1.000000 Total energy: -542.756483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.756483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.223411 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.084 local terms energy: -152.144852 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -559.719683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.719683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396650 (E_RNA) where: Base-Base interactions energy: -403.945 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.001 local terms energy: -156.451357 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -51.687 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: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -509.589336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.589336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.274921 (E_RNA) where: Base-Base interactions energy: -371.340 where: short stacking energy: -126.630 Base-Backbone interact. energy: 2.078 local terms energy: -141.373526 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -502.567510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.567510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993115 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -145.792 Base-Backbone interact. energy: 0.806 local terms energy: -125.059207 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -39.228 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: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -478.980827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.980827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.589928 (E_RNA) where: Base-Base interactions energy: -348.862 where: short stacking energy: -122.318 Base-Backbone interact. energy: 6.505 local terms energy: -138.232873 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -454.342692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.342692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.201862 (E_RNA) where: Base-Base interactions energy: -324.338 where: short stacking energy: -116.920 Base-Backbone interact. energy: -0.138 local terms energy: -132.726361 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -456.836802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.836802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.815810 (E_RNA) where: Base-Base interactions energy: -332.691 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.859 local terms energy: -130.265478 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -381.120876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.120876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.162363 (E_RNA) where: Base-Base interactions energy: -275.374 where: short stacking energy: -103.012 Base-Backbone interact. energy: -0.627 local terms energy: -112.162199 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -570.980477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.423255 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.042 local terms energy: -168.417839 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -562.317251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.317251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749258 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.003 local terms energy: -154.013245 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -538.702617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.702617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.408639 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.655 local terms energy: -152.071386 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -553.551730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.551730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.937451 (E_RNA) where: Base-Base interactions energy: -391.949 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.211 local terms energy: -161.776813 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -499.064265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.064265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.781350 (E_RNA) where: Base-Base interactions energy: -361.904 where: short stacking energy: -131.570 Base-Backbone interact. energy: 2.089 local terms energy: -139.966935 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -38.280 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: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -497.041104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.041104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.009161 (E_RNA) where: Base-Base interactions energy: -371.551 where: short stacking energy: -142.393 Base-Backbone interact. energy: 6.006 local terms energy: -132.464878 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -39.203 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: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -479.199216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.199216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.735279 (E_RNA) where: Base-Base interactions energy: -347.995 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.810 local terms energy: -132.650477 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -463.061341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.061341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.971788 (E_RNA) where: Base-Base interactions energy: -347.616 where: short stacking energy: -129.509 Base-Backbone interact. energy: 0.999 local terms energy: -119.355293 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 2.910 (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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -462.580354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.580354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.088336 (E_RNA) where: Base-Base interactions energy: -337.995 where: short stacking energy: -118.673 Base-Backbone interact. energy: -0.175 local terms energy: -127.918981 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -351.029046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.029046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.040669 (E_RNA) where: Base-Base interactions energy: -257.715 where: short stacking energy: -87.379 Base-Backbone interact. energy: 2.250 local terms energy: -113.468797 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 17.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -565.097080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.097080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772306 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.001 local terms energy: -162.699847 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -564.026512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.316936 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.056 local terms energy: -160.680265 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.023 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -560.419672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.419672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.732576 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.212 local terms energy: -155.643550 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -51.353 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -532.044959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.044959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.590159 (E_RNA) where: Base-Base interactions energy: -384.810 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.120 local terms energy: -147.660791 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -46.741 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: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -502.255111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.255111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.442381 (E_RNA) where: Base-Base interactions energy: -368.113 where: short stacking energy: -130.119 Base-Backbone interact. energy: 1.205 local terms energy: -137.534230 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -35.414 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -500.802231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.802231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.197791 (E_RNA) where: Base-Base interactions energy: -354.328 where: short stacking energy: -134.726 Base-Backbone interact. energy: -0.049 local terms energy: -146.821090 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -43.945 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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -483.222446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.222446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.646601 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -129.159 Base-Backbone interact. energy: 2.178 local terms energy: -130.937454 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -442.472544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.472544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.086806 (E_RNA) where: Base-Base interactions energy: -324.431 where: short stacking energy: -111.302 Base-Backbone interact. energy: -0.190 local terms energy: -121.466116 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -470.422099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.422099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.484708 (E_RNA) where: Base-Base interactions energy: -346.049 where: short stacking energy: -124.990 Base-Backbone interact. energy: 2.789 local terms energy: -129.224885 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -365.611719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.611719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.051533 (E_RNA) where: Base-Base interactions energy: -274.499 where: short stacking energy: -91.346 Base-Backbone interact. energy: -0.692 local terms energy: -101.860451 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 11.440 (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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -568.767698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.924404 (E_RNA) where: Base-Base interactions energy: -406.314 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.041 local terms energy: -163.073251 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -566.311859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.311859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.546947 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.122 local terms energy: -156.245834 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -553.970110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.970110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.678808 (E_RNA) where: Base-Base interactions energy: -399.807 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.010 local terms energy: -154.862072 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.102 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: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -491.444721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.444721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.220029 (E_RNA) where: Base-Base interactions energy: -356.069 where: short stacking energy: -124.658 Base-Backbone interact. energy: -0.471 local terms energy: -137.680606 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -524.597270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.597270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.381481 (E_RNA) where: Base-Base interactions energy: -377.579 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.333 local terms energy: -150.469329 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -479.293743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.293743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.061024 (E_RNA) where: Base-Base interactions energy: -359.412 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.442 local terms energy: -122.500330 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -483.583998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.583998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.590384 (E_RNA) where: Base-Base interactions energy: -357.453 where: short stacking energy: -129.166 Base-Backbone interact. energy: 0.877 local terms energy: -128.014859 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -474.435138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.435138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.430645 (E_RNA) where: Base-Base interactions energy: -337.821 where: short stacking energy: -120.117 Base-Backbone interact. energy: 0.892 local terms energy: -139.500887 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -39.387 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -436.294052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.294052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.200222 (E_RNA) where: Base-Base interactions energy: -320.055 where: short stacking energy: -108.003 Base-Backbone interact. energy: 0.904 local terms energy: -122.049630 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -382.012212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.012212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.416122 (E_RNA) where: Base-Base interactions energy: -272.964 where: short stacking energy: -91.626 Base-Backbone interact. energy: -0.514 local terms energy: -119.938612 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -573.453715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.453715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.644965 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.002 local terms energy: -160.108500 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -51.251 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -563.267423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.267423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.409323 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.001 local terms energy: -157.321082 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -550.803269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.803269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.231806 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -151.058 Base-Backbone interact. energy: 0.283 local terms energy: -153.759497 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -49.624 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: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -501.758148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.758148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.917763 (E_RNA) where: Base-Base interactions energy: -364.496 where: short stacking energy: -131.424 Base-Backbone interact. energy: -0.568 local terms energy: -137.853560 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -520.870506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.870506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.366533 (E_RNA) where: Base-Base interactions energy: -378.632 where: short stacking energy: -131.038 Base-Backbone interact. energy: -0.006 local terms energy: -142.728243 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -47.421 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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -490.637812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.637812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.272039 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -120.748 Base-Backbone interact. energy: 4.699 local terms energy: -144.931360 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -476.334361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.334361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.926610 (E_RNA) where: Base-Base interactions energy: -351.685 where: short stacking energy: -123.878 Base-Backbone interact. energy: 1.898 local terms energy: -129.139351 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -466.062093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.062093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.232972 (E_RNA) where: Base-Base interactions energy: -345.538 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.567 local terms energy: -122.127498 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -421.392341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.392341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.030797 (E_RNA) where: Base-Base interactions energy: -300.111 where: short stacking energy: -101.526 Base-Backbone interact. energy: -0.513 local terms energy: -122.407140 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -29.661 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: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -342.490969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.490969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.638161 (E_RNA) where: Base-Base interactions energy: -253.225 where: short stacking energy: -78.691 Base-Backbone interact. energy: 2.220 local terms energy: -102.178875 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -570.604189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.604189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816592 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.001 local terms energy: -166.199247 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.686 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: 119 Temperature: 0.950000 Total energy: -557.062762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.062762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.504874 (E_RNA) where: Base-Base interactions energy: -403.150 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.002 local terms energy: -154.353093 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.090 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -556.168468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.168468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.356501 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.017 local terms energy: -161.660125 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -52.024 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: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -532.733408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.930261 (E_RNA) where: Base-Base interactions energy: -379.022 where: short stacking energy: -137.178 Base-Backbone interact. energy: -0.375 local terms energy: -153.533248 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -48.207 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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -484.804461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.804461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.593546 (E_RNA) where: Base-Base interactions energy: -345.088 where: short stacking energy: -121.970 Base-Backbone interact. energy: 0.673 local terms energy: -143.179071 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -37.842 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: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -484.674513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.674513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.123012 (E_RNA) where: Base-Base interactions energy: -345.138 where: short stacking energy: -123.721 Base-Backbone interact. energy: 1.269 local terms energy: -142.253470 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -470.140068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.140068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.993159 (E_RNA) where: Base-Base interactions energy: -345.511 where: short stacking energy: -126.566 Base-Backbone interact. energy: 0.873 local terms energy: -131.355232 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -478.206576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.206576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.126523 (E_RNA) where: Base-Base interactions energy: -347.137 where: short stacking energy: -128.439 Base-Backbone interact. energy: 1.110 local terms energy: -133.099818 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -417.478411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.478411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.161450 (E_RNA) where: Base-Base interactions energy: -320.279 where: short stacking energy: -98.449 Base-Backbone interact. energy: -0.398 local terms energy: -102.484461 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 5.683 (S_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: 119 Temperature: 1.350000 Total energy: -352.768275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.768275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.877148 (E_RNA) where: Base-Base interactions energy: -265.283 where: short stacking energy: -99.429 Base-Backbone interact. energy: -0.517 local terms energy: -97.904532 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -575.748074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.070957 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.001 local terms energy: -162.153748 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -566.015874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.015874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.609701 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.580 local terms energy: -165.387833 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.333 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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -559.457124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.457124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.642709 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.005 local terms energy: -158.639164 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -526.291188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.291188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.899137 (E_RNA) where: Base-Base interactions energy: -383.744 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.248 local terms energy: -142.907557 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -45.542 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: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -497.119321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.119321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.825221 (E_RNA) where: Base-Base interactions energy: -366.541 where: short stacking energy: -134.684 Base-Backbone interact. energy: 0.708 local terms energy: -131.991675 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -35.201 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -485.661409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.661409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.627546 (E_RNA) where: Base-Base interactions energy: -350.275 where: short stacking energy: -128.924 Base-Backbone interact. energy: 1.184 local terms energy: -139.535856 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -37.377 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: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -492.032344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.032344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.954807 (E_RNA) where: Base-Base interactions energy: -352.336 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.065 local terms energy: -140.554333 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -469.700459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.700459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.358719 (E_RNA) where: Base-Base interactions energy: -341.276 where: short stacking energy: -123.838 Base-Backbone interact. energy: 0.538 local terms energy: -129.620796 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.567 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: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -378.847808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.847808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.890579 (E_RNA) where: Base-Base interactions energy: -275.945 where: short stacking energy: -90.244 Base-Backbone interact. energy: -0.335 local terms energy: -109.610401 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -28.929 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -399.947564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.947564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.264053 (E_RNA) where: Base-Base interactions energy: -297.815 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.164 local terms energy: -109.285335 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -573.544099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.706166 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.001 local terms energy: -158.780099 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.257 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: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -568.429647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795210 (E_RNA) where: Base-Base interactions energy: -411.066 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.002 local terms energy: -157.726587 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.192 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: 121 Temperature: 1.000000 Total energy: -559.700669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882854 (E_RNA) where: Base-Base interactions energy: -391.971 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.001 local terms energy: -167.911361 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.860 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -533.886289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.886289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077717 (E_RNA) where: Base-Base interactions energy: -389.059 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.078 local terms energy: -144.940390 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -46.973 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: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -497.410259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.410259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.038986 (E_RNA) where: Base-Base interactions energy: -365.778 where: short stacking energy: -131.762 Base-Backbone interact. energy: 3.492 local terms energy: -136.753337 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -497.129683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.129683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.667060 (E_RNA) where: Base-Base interactions energy: -357.625 where: short stacking energy: -126.332 Base-Backbone interact. energy: 1.950 local terms energy: -143.992090 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 2.537 (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: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -475.070303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.070303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.076809 (E_RNA) where: Base-Base interactions energy: -348.058 where: short stacking energy: -126.795 Base-Backbone interact. energy: -0.698 local terms energy: -130.320354 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -393.497964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.497964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.819178 (E_RNA) where: Base-Base interactions energy: -288.186 where: short stacking energy: -92.277 Base-Backbone interact. energy: -1.262 local terms energy: -114.963293 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -462.532716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.532716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.762362 (E_RNA) where: Base-Base interactions energy: -337.940 where: short stacking energy: -120.721 Base-Backbone interact. energy: -0.653 local terms energy: -127.168881 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -35.874 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: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -407.591580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.591580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.565100 (E_RNA) where: Base-Base interactions energy: -290.714 where: short stacking energy: -105.580 Base-Backbone interact. energy: -0.720 local terms energy: -123.130888 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -30.507 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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -575.243195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375822 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.003 local terms energy: -160.574953 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -562.893982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.589747 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.412 local terms energy: -162.594304 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.476 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: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -559.922566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.922566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049445 (E_RNA) where: Base-Base interactions energy: -394.335 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.010 local terms energy: -165.705019 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -527.002917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.002917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.374851 (E_RNA) where: Base-Base interactions energy: -372.791 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.170 local terms energy: -154.414127 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -43.196 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: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -488.211083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.211083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.413302 (E_RNA) where: Base-Base interactions energy: -356.471 where: short stacking energy: -130.567 Base-Backbone interact. energy: 1.097 local terms energy: -136.039690 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -488.060887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.060887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.244008 (E_RNA) where: Base-Base interactions energy: -356.640 where: short stacking energy: -129.658 Base-Backbone interact. energy: -0.023 local terms energy: -132.581006 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -411.943786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.943786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.765946 (E_RNA) where: Base-Base interactions energy: -308.883 where: short stacking energy: -104.876 Base-Backbone interact. energy: 2.610 local terms energy: -115.492994 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 9.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -471.640730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.640730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.965247 (E_RNA) where: Base-Base interactions energy: -342.294 where: short stacking energy: -129.101 Base-Backbone interact. energy: 2.938 local terms energy: -134.609277 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -425.088184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.088184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.699790 (E_RNA) where: Base-Base interactions energy: -305.931 where: short stacking energy: -119.544 Base-Backbone interact. energy: 3.446 local terms energy: -127.214413 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -437.827547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.827547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.499231 (E_RNA) where: Base-Base interactions energy: -328.514 where: short stacking energy: -118.651 Base-Backbone interact. energy: -0.574 local terms energy: -113.410766 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -571.996125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356056 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.001 local terms energy: -164.938129 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -51.067 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: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -565.112138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.112138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.817548 (E_RNA) where: Base-Base interactions energy: -403.350 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.015 local terms energy: -162.452547 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.469 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -556.706225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.706225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904842 (E_RNA) where: Base-Base interactions energy: -404.204 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.001 local terms energy: -152.699670 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -536.272641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.272641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.988965 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -144.556 Base-Backbone interact. energy: -0.055 local terms energy: -144.696232 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -44.985 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -502.729262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.729262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.114789 (E_RNA) where: Base-Base interactions energy: -356.220 where: short stacking energy: -139.002 Base-Backbone interact. energy: 0.714 local terms energy: -148.609221 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -509.347939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.347939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.806579 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.103 local terms energy: -139.781633 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -40.244 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -409.499374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.499374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.521067 (E_RNA) where: Base-Base interactions energy: -297.015 where: short stacking energy: -106.806 Base-Backbone interact. energy: -0.906 local terms energy: -117.599458 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -473.120435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.120435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.211619 (E_RNA) where: Base-Base interactions energy: -345.350 where: short stacking energy: -124.969 Base-Backbone interact. energy: 2.250 local terms energy: -134.111822 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -440.033572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.033572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.322721 (E_RNA) where: Base-Base interactions energy: -332.861 where: short stacking energy: -116.245 Base-Backbone interact. energy: 0.574 local terms energy: -109.035279 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -37.587 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -446.811822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.811822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.139077 (E_RNA) where: Base-Base interactions energy: -329.976 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.335 local terms energy: -119.827893 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -35.538 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: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -564.796706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159855 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.017 local terms energy: -164.403612 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.440 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -560.801538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.801538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834026 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.001 local terms energy: -162.158919 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.088 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -562.491028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674724 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.280 local terms energy: -163.360820 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.274 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -527.989446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.989446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.420642 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -133.760 Base-Backbone interact. energy: -0.218 local terms energy: -154.737176 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -48.495 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: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -492.255745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.255745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.244337 (E_RNA) where: Base-Base interactions energy: -353.325 where: short stacking energy: -129.861 Base-Backbone interact. energy: 1.656 local terms energy: -144.275942 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -489.469853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.469853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.666252 (E_RNA) where: Base-Base interactions energy: -351.789 where: short stacking energy: -129.680 Base-Backbone interact. energy: -0.263 local terms energy: -138.613719 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -480.237693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.237693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.568872 (E_RNA) where: Base-Base interactions energy: -354.234 where: short stacking energy: -130.004 Base-Backbone interact. energy: 0.002 local terms energy: -128.335996 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -391.549552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.549552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.111807 (E_RNA) where: Base-Base interactions energy: -286.978 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.349 local terms energy: -115.784226 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 11.562 (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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -451.291581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.291581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.057556 (E_RNA) where: Base-Base interactions energy: -328.464 where: short stacking energy: -110.622 Base-Backbone interact. energy: 0.768 local terms energy: -124.362149 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -40.330 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -437.506609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.506609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.298013 (E_RNA) where: Base-Base interactions energy: -332.402 where: short stacking energy: -120.908 Base-Backbone interact. energy: -0.012 local terms energy: -109.884264 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -569.175314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.175314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.930870 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.041 local terms energy: -165.652211 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -50.587 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: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -571.454215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.454215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.999505 (E_RNA) where: Base-Base interactions energy: -404.504 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.001 local terms energy: -167.494931 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.930 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -563.595410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.595410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.742947 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.001 local terms energy: -158.184529 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.195 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: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -537.942355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.942355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.165574 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.096 local terms energy: -142.416862 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -49.793 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: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -515.843601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.843601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.697624 (E_RNA) where: Base-Base interactions energy: -367.619 where: short stacking energy: -135.937 Base-Backbone interact. energy: 0.607 local terms energy: -154.182291 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -489.618232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.618232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.475059 (E_RNA) where: Base-Base interactions energy: -352.071 where: short stacking energy: -131.509 Base-Backbone interact. energy: 0.311 local terms energy: -138.714895 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -40.011 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -466.713133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.713133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.136271 (E_RNA) where: Base-Base interactions energy: -338.723 where: short stacking energy: -111.977 Base-Backbone interact. energy: 3.381 local terms energy: -134.785479 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -466.138005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.138005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.826894 (E_RNA) where: Base-Base interactions energy: -340.512 where: short stacking energy: -126.468 Base-Backbone interact. energy: -0.629 local terms energy: -128.685476 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -370.013307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.013307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.529796 (E_RNA) where: Base-Base interactions energy: -272.618 where: short stacking energy: -102.832 Base-Backbone interact. energy: -0.799 local terms energy: -106.113254 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -374.626938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.626938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.987493 (E_RNA) where: Base-Base interactions energy: -283.942 where: short stacking energy: -100.440 Base-Backbone interact. energy: 0.953 local terms energy: -97.998531 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -569.733870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.079194 (E_RNA) where: Base-Base interactions energy: -403.103 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.002 local terms energy: -166.973426 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -549.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.744011 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.301 local terms energy: -150.183980 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -562.445596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.445596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.727475 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.002 local terms energy: -160.687521 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.006 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: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -550.497239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.497239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.691522 (E_RNA) where: Base-Base interactions energy: -399.848 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.035 local terms energy: -150.808695 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -49.163 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -502.446421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.446421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.403884 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.193 local terms energy: -130.657496 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -39.254 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -500.395233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.395233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.104193 (E_RNA) where: Base-Base interactions energy: -367.564 where: short stacking energy: -129.730 Base-Backbone interact. energy: -0.626 local terms energy: -132.914504 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -42.051 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -468.233080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.233080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.209750 (E_RNA) where: Base-Base interactions energy: -336.029 where: short stacking energy: -117.062 Base-Backbone interact. energy: -0.255 local terms energy: -133.925418 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -458.957588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.957588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.238771 (E_RNA) where: Base-Base interactions energy: -334.076 where: short stacking energy: -119.926 Base-Backbone interact. energy: -1.021 local terms energy: -126.208765 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 2.281 (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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -453.311806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.311806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.814846 (E_RNA) where: Base-Base interactions energy: -340.041 where: short stacking energy: -122.985 Base-Backbone interact. energy: 1.478 local terms energy: -116.251697 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -35.291 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -378.628969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.628969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.549342 (E_RNA) where: Base-Base interactions energy: -284.838 where: short stacking energy: -104.438 Base-Backbone interact. energy: 0.419 local terms energy: -106.130281 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -568.617039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.617039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.027669 (E_RNA) where: Base-Base interactions energy: -405.219 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.254 local terms energy: -163.555482 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.977 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: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -559.706077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.706077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.209715 (E_RNA) where: Base-Base interactions energy: -395.200 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.001 local terms energy: -165.008983 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -49.879 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -564.051931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.051931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.125532 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.004 local terms energy: -156.313826 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -51.812 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: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -550.463803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.463803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.773078 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.726 local terms energy: -155.664437 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -48.366 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: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -491.810450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.810450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.341230 (E_RNA) where: Base-Base interactions energy: -357.946 where: short stacking energy: -128.313 Base-Backbone interact. energy: -1.268 local terms energy: -134.127335 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -502.483867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.483867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.482104 (E_RNA) where: Base-Base interactions energy: -365.647 where: short stacking energy: -134.585 Base-Backbone interact. energy: 0.282 local terms energy: -138.117400 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -40.213 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -483.762842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.762842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.541693 (E_RNA) where: Base-Base interactions energy: -355.426 where: short stacking energy: -120.413 Base-Backbone interact. energy: -0.319 local terms energy: -128.797163 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -459.383170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.383170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.191233 (E_RNA) where: Base-Base interactions energy: -324.613 where: short stacking energy: -119.070 Base-Backbone interact. energy: -1.087 local terms energy: -137.491202 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -436.488099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.488099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.009145 (E_RNA) where: Base-Base interactions energy: -321.222 where: short stacking energy: -116.711 Base-Backbone interact. energy: 0.787 local terms energy: -121.574700 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -37.722 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: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -323.722126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.722126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.910568 (E_RNA) where: Base-Base interactions energy: -237.548 where: short stacking energy: -86.072 Base-Backbone interact. energy: -0.969 local terms energy: -107.394182 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 22.188 (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: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -568.467222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.467222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701195 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.004 local terms energy: -157.253097 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -556.766641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.162798 (E_RNA) where: Base-Base interactions energy: -398.226 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.135 local terms energy: -158.801707 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -557.487458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.888569 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.069 local terms energy: -156.467072 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -551.759323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.101987 (E_RNA) where: Base-Base interactions energy: -395.429 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.127 local terms energy: -156.545495 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -47.435 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -520.929941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.929941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.584507 (E_RNA) where: Base-Base interactions energy: -375.941 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.085 local terms energy: -145.558677 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.418 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: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -497.362400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.362400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.128888 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -132.756 Base-Backbone interact. energy: 3.107 local terms energy: -137.672970 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -476.197213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.197213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.823654 (E_RNA) where: Base-Base interactions energy: -362.283 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.702 local terms energy: -118.241959 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -473.606099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.606099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.230214 (E_RNA) where: Base-Base interactions energy: -351.538 where: short stacking energy: -125.391 Base-Backbone interact. energy: 0.735 local terms energy: -127.427588 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -40.499 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: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -461.298975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.298975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.434392 (E_RNA) where: Base-Base interactions energy: -332.477 where: short stacking energy: -112.746 Base-Backbone interact. energy: 0.659 local terms energy: -131.616868 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -37.765 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -340.755269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.755269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.149236 (E_RNA) where: Base-Base interactions energy: -238.122 where: short stacking energy: -80.766 Base-Backbone interact. energy: -0.074 local terms energy: -112.953776 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -577.406192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492173 (E_RNA) where: Base-Base interactions energy: -407.038 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.003 local terms energy: -171.963200 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -555.751266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.751266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.336402 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.001 local terms energy: -151.801404 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -47.139 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: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -556.676645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.676645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.847785 (E_RNA) where: Base-Base interactions energy: -400.623 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.001 local terms energy: -156.223991 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -554.409914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.707525 (E_RNA) where: Base-Base interactions energy: -400.234 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.292 local terms energy: -154.182265 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -509.824794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.824794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.967573 (E_RNA) where: Base-Base interactions energy: -363.767 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.840 local terms energy: -145.360178 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -42.746 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: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -487.693960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.693960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.719848 (E_RNA) where: Base-Base interactions energy: -357.926 where: short stacking energy: -132.029 Base-Backbone interact. energy: -0.728 local terms energy: -131.065586 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -487.897962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.897962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.609070 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -128.748 Base-Backbone interact. energy: 1.219 local terms energy: -138.301869 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -474.765278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.765278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.590560 (E_RNA) where: Base-Base interactions energy: -346.396 where: short stacking energy: -128.378 Base-Backbone interact. energy: 2.731 local terms energy: -131.925929 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -39.454 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: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -457.119989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.119989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.624506 (E_RNA) where: Base-Base interactions energy: -337.857 where: short stacking energy: -113.694 Base-Backbone interact. energy: 0.378 local terms energy: -121.145102 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -344.909555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.909555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.974992 (E_RNA) where: Base-Base interactions energy: -235.471 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.591 local terms energy: -119.913048 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -567.739897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.739897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.935163 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.020 local terms energy: -161.769754 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -561.523702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.973179 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -150.755 Base-Backbone interact. energy: 0.129 local terms energy: -161.265283 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.819 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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -559.317938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821714 (E_RNA) where: Base-Base interactions energy: -399.795 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.122 local terms energy: -159.904737 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.742 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -554.851861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.851861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465636 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.000 local terms energy: -158.676900 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -497.784453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.784453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.412319 (E_RNA) where: Base-Base interactions energy: -361.399 where: short stacking energy: -133.318 Base-Backbone interact. energy: 0.247 local terms energy: -137.752267 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -513.343425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.343425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.879254 (E_RNA) where: Base-Base interactions energy: -382.298 where: short stacking energy: -138.104 Base-Backbone interact. energy: -0.026 local terms energy: -131.555234 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -482.166854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.166854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.021359 (E_RNA) where: Base-Base interactions energy: -365.550 where: short stacking energy: -132.231 Base-Backbone interact. energy: 3.039 local terms energy: -120.509820 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -35.859 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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -473.643855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.643855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.805949 (E_RNA) where: Base-Base interactions energy: -350.053 where: short stacking energy: -121.475 Base-Backbone interact. energy: 1.288 local terms energy: -129.040496 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 4.162 (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: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -460.872696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.872696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.430834 (E_RNA) where: Base-Base interactions energy: -345.406 where: short stacking energy: -124.192 Base-Backbone interact. energy: 3.940 local terms energy: -121.964764 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -330.576787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.576787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.045200 (E_RNA) where: Base-Base interactions energy: -237.189 where: short stacking energy: -87.284 Base-Backbone interact. energy: -0.977 local terms energy: -102.879369 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -573.632132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.900730 (E_RNA) where: Base-Base interactions energy: -412.672 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.015 local terms energy: -161.367079 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -561.350176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.533932 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.000 local terms energy: -168.947255 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.039 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -561.369614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960010 (E_RNA) where: Base-Base interactions energy: -401.317 where: short stacking energy: -151.293 Base-Backbone interact. energy: -0.165 local terms energy: -160.478883 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -560.358172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.657649 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.001 local terms energy: -168.684111 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.214 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -503.419939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.522774 (E_RNA) where: Base-Base interactions energy: -364.688 where: short stacking energy: -135.546 Base-Backbone interact. energy: 1.639 local terms energy: -141.473872 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -493.789230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.789230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.967489 (E_RNA) where: Base-Base interactions energy: -359.624 where: short stacking energy: -127.370 Base-Backbone interact. energy: 0.449 local terms energy: -135.792361 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -490.323020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.323020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.150725 (E_RNA) where: Base-Base interactions energy: -354.184 where: short stacking energy: -130.499 Base-Backbone interact. energy: 1.137 local terms energy: -139.104279 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -462.814196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.814196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.431016 (E_RNA) where: Base-Base interactions energy: -338.014 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.016 local terms energy: -127.401156 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -38.374 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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -478.150397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.150397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.452934 (E_RNA) where: Base-Base interactions energy: -338.809 where: short stacking energy: -122.104 Base-Backbone interact. energy: 0.652 local terms energy: -141.295999 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -327.298476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.298476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.039072 (E_RNA) where: Base-Base interactions energy: -239.154 where: short stacking energy: -66.103 Base-Backbone interact. energy: -0.368 local terms energy: -102.936327 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 14.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -571.537989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.997680 (E_RNA) where: Base-Base interactions energy: -405.704 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.283 local terms energy: -166.010652 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -557.804991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.040190 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.123 local terms energy: -157.702879 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -563.016895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110957 (E_RNA) where: Base-Base interactions energy: -408.660 where: short stacking energy: -154.367 Base-Backbone interact. energy: 0.260 local terms energy: -155.710088 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -50.566 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: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -557.106064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.816507 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.008 local terms energy: -153.334061 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -492.476907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.476907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.781416 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -135.329 Base-Backbone interact. energy: 2.034 local terms energy: -128.366195 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -492.220481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.688078 (E_RNA) where: Base-Base interactions energy: -359.626 where: short stacking energy: -125.541 Base-Backbone interact. energy: -0.097 local terms energy: -134.075673 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -493.547803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.547803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.117063 (E_RNA) where: Base-Base interactions energy: -356.695 where: short stacking energy: -127.118 Base-Backbone interact. energy: 0.141 local terms energy: -137.562644 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -37.231 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: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -463.383576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.383576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.451390 (E_RNA) where: Base-Base interactions energy: -336.612 where: short stacking energy: -113.492 Base-Backbone interact. energy: 1.524 local terms energy: -131.363806 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -483.630175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.630175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.562075 (E_RNA) where: Base-Base interactions energy: -354.064 where: short stacking energy: -122.401 Base-Backbone interact. energy: 0.944 local terms energy: -131.441787 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -339.166023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.166023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.592074 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -89.260 Base-Backbone interact. energy: -1.763 local terms energy: -90.170756 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -570.705467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174920 (E_RNA) where: Base-Base interactions energy: -407.967 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.000 local terms energy: -163.207805 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.009 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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -567.524107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641162 (E_RNA) where: Base-Base interactions energy: -398.724 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.000 local terms energy: -168.916705 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -50.329 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -561.159931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505621 (E_RNA) where: Base-Base interactions energy: -397.037 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.006 local terms energy: -164.462505 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.228 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: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -499.305141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.305141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.772984 (E_RNA) where: Base-Base interactions energy: -365.726 where: short stacking energy: -124.574 Base-Backbone interact. energy: 0.846 local terms energy: -136.892860 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -543.839733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.839733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.773235 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.002 local terms energy: -153.504408 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -495.069929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.069929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.476757 (E_RNA) where: Base-Base interactions energy: -365.172 where: short stacking energy: -129.636 Base-Backbone interact. energy: 3.853 local terms energy: -134.158411 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -490.280477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.280477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.572491 (E_RNA) where: Base-Base interactions energy: -358.068 where: short stacking energy: -129.460 Base-Backbone interact. energy: 2.598 local terms energy: -135.102253 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -39.297 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -471.993952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.993952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.525028 (E_RNA) where: Base-Base interactions energy: -350.319 where: short stacking energy: -119.974 Base-Backbone interact. energy: 0.567 local terms energy: -122.772203 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -443.575432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.575432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.660580 (E_RNA) where: Base-Base interactions energy: -331.708 where: short stacking energy: -116.028 Base-Backbone interact. energy: 0.615 local terms energy: -114.567181 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -316.487089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.487089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.524404 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -68.847 Base-Backbone interact. energy: -0.546 local terms energy: -103.779070 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 16.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -568.030563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.102391 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.001 local terms energy: -162.638015 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -566.532525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.532525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.063996 (E_RNA) where: Base-Base interactions energy: -398.360 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.000 local terms energy: -168.987614 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -565.177160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.177160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.627791 (E_RNA) where: Base-Base interactions energy: -397.722 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.000 local terms energy: -168.696049 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -507.462983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.462983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.961695 (E_RNA) where: Base-Base interactions energy: -362.949 where: short stacking energy: -133.683 Base-Backbone interact. energy: 1.158 local terms energy: -147.171527 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -39.305 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: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -498.565383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.565383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.726641 (E_RNA) where: Base-Base interactions energy: -352.519 where: short stacking energy: -128.232 Base-Backbone interact. energy: 1.985 local terms energy: -149.192974 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -543.076194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.076194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.657216 (E_RNA) where: Base-Base interactions energy: -379.607 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.002 local terms energy: -164.047893 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -490.198032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.198032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.608564 (E_RNA) where: Base-Base interactions energy: -363.946 where: short stacking energy: -128.371 Base-Backbone interact. energy: -0.362 local terms energy: -130.301113 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -456.336165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.336165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.371852 (E_RNA) where: Base-Base interactions energy: -329.177 where: short stacking energy: -119.030 Base-Backbone interact. energy: 2.401 local terms energy: -134.596016 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -451.792499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.792499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.084353 (E_RNA) where: Base-Base interactions energy: -334.417 where: short stacking energy: -118.163 Base-Backbone interact. energy: 1.045 local terms energy: -122.711538 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -357.976268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.976268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.397403 (E_RNA) where: Base-Base interactions energy: -254.701 where: short stacking energy: -98.325 Base-Backbone interact. energy: -0.849 local terms energy: -123.333657 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -569.167493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.416190 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.001 local terms energy: -155.737274 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.093 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: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -563.842841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046588 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.002 local terms energy: -167.049930 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.411 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: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -558.547481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.547481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.665301 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.002 local terms energy: -164.982764 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -516.239617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.239617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.778351 (E_RNA) where: Base-Base interactions energy: -372.765 where: short stacking energy: -136.964 Base-Backbone interact. energy: -0.073 local terms energy: -145.940524 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 2.539 (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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -481.505592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.505592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.420148 (E_RNA) where: Base-Base interactions energy: -350.965 where: short stacking energy: -128.501 Base-Backbone interact. energy: 1.228 local terms energy: -133.683090 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -543.964662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.964662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.312095 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.243 local terms energy: -149.744735 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -48.026 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -483.095171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.095171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.304539 (E_RNA) where: Base-Base interactions energy: -358.045 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.009 local terms energy: -126.250572 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -37.842 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: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -474.574260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.574260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.263597 (E_RNA) where: Base-Base interactions energy: -338.985 where: short stacking energy: -120.096 Base-Backbone interact. energy: 0.201 local terms energy: -139.480251 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -429.820384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.820384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.292835 (E_RNA) where: Base-Base interactions energy: -314.252 where: short stacking energy: -110.819 Base-Backbone interact. energy: 0.039 local terms energy: -117.079718 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -301.996702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.996702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.244109 (E_RNA) where: Base-Base interactions energy: -216.686 where: short stacking energy: -88.357 Base-Backbone interact. energy: -1.233 local terms energy: -106.817265 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 20.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -573.928577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.928577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.755992 (E_RNA) where: Base-Base interactions energy: -406.685 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.004 local terms energy: -169.167071 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -562.523029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.003113 (E_RNA) where: Base-Base interactions energy: -399.618 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.000 local terms energy: -163.497931 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -560.746654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.746654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179026 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.528 local terms energy: -161.251148 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -500.622796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.622796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.217779 (E_RNA) where: Base-Base interactions energy: -362.743 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.058 local terms energy: -138.417049 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -546.997957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.997957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.464768 (E_RNA) where: Base-Base interactions energy: -389.420 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.003 local terms energy: -158.041508 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -478.947269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.947269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.850322 (E_RNA) where: Base-Base interactions energy: -353.556 where: short stacking energy: -127.015 Base-Backbone interact. energy: -1.324 local terms energy: -126.970539 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -37.529 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -481.693221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.693221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.799765 (E_RNA) where: Base-Base interactions energy: -352.452 where: short stacking energy: -125.140 Base-Backbone interact. energy: 0.388 local terms energy: -131.735629 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -472.043332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.043332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.938231 (E_RNA) where: Base-Base interactions energy: -346.617 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.971 local terms energy: -127.350286 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -36.441 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -445.533410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.533410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.992911 (E_RNA) where: Base-Base interactions energy: -321.277 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.347 local terms energy: -128.368567 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -368.841788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.841788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.439363 (E_RNA) where: Base-Base interactions energy: -277.739 where: short stacking energy: -84.713 Base-Backbone interact. energy: -0.420 local terms energy: -100.280483 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -572.534233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.534233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.731005 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.044 local terms energy: -169.182976 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -569.950645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.950645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317195 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.002 local terms energy: -160.867206 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -53.065 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -567.378707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.378707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552561 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.000 local terms energy: -165.207526 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -52.082 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -555.948575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.948575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295401 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.001 local terms energy: -159.593046 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -51.723 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -500.885456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.885456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.450167 (E_RNA) where: Base-Base interactions energy: -371.083 where: short stacking energy: -137.284 Base-Backbone interact. energy: 1.765 local terms energy: -139.499019 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -487.305749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.305749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.241663 (E_RNA) where: Base-Base interactions energy: -347.250 where: short stacking energy: -121.128 Base-Backbone interact. energy: -0.293 local terms energy: -141.698608 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -482.478637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.478637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375167 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -130.210 Base-Backbone interact. energy: 1.751 local terms energy: -126.520091 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -444.019359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.019359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.281040 (E_RNA) where: Base-Base interactions energy: -320.448 where: short stacking energy: -123.605 Base-Backbone interact. energy: 1.264 local terms energy: -129.096908 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 4.262 (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: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -460.923365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.923365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.427607 (E_RNA) where: Base-Base interactions energy: -335.255 where: short stacking energy: -120.918 Base-Backbone interact. energy: -0.671 local terms energy: -129.735269 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -372.171512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.171512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.587493 (E_RNA) where: Base-Base interactions energy: -269.692 where: short stacking energy: -89.379 Base-Backbone interact. energy: -0.566 local terms energy: -110.329721 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -573.774353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.774353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029832 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.003 local terms energy: -166.217262 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -566.247416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.698141 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.006 local terms energy: -163.217668 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.924 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -559.619482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.619482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.603318 (E_RNA) where: Base-Base interactions energy: -397.921 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.008 local terms energy: -162.674584 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -548.798235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.798235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.132701 (E_RNA) where: Base-Base interactions energy: -397.140 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.042 local terms energy: -151.950885 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.625 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -497.579332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.579332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.552700 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -131.448 Base-Backbone interact. energy: 0.664 local terms energy: -138.968141 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -490.383675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.383675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.257944 (E_RNA) where: Base-Base interactions energy: -347.272 where: short stacking energy: -124.810 Base-Backbone interact. energy: -0.847 local terms energy: -144.027919 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -452.118655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.118655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.536079 (E_RNA) where: Base-Base interactions energy: -316.025 where: short stacking energy: -123.757 Base-Backbone interact. energy: -0.029 local terms energy: -144.482431 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -476.386987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.386987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.433670 (E_RNA) where: Base-Base interactions energy: -342.178 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.110 local terms energy: -135.145488 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -461.960486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.960486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.210682 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -123.084 Base-Backbone interact. energy: -0.390 local terms energy: -135.131537 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -379.228256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.228256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.380438 (E_RNA) where: Base-Base interactions energy: -270.411 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.175 local terms energy: -117.793794 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -563.798470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.798470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.051963 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.001 local terms energy: -160.132931 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -563.868379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.868379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.405687 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.002 local terms energy: -161.460775 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -555.080577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.080577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.461618 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -147.969 Base-Backbone interact. energy: -0.003 local terms energy: -158.722006 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -50.155 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -549.676774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.676774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.885585 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.158 local terms energy: -147.343011 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -511.101085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.101085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.666989 (E_RNA) where: Base-Base interactions energy: -372.109 where: short stacking energy: -132.815 Base-Backbone interact. energy: 0.971 local terms energy: -140.529160 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -41.173 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -494.123727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.123727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.903616 (E_RNA) where: Base-Base interactions energy: -364.864 where: short stacking energy: -134.206 Base-Backbone interact. energy: 1.789 local terms energy: -131.836730 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -469.276699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.276699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.819548 (E_RNA) where: Base-Base interactions energy: -329.648 where: short stacking energy: -121.503 Base-Backbone interact. energy: -0.012 local terms energy: -142.159388 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -468.832198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.832198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.305430 (E_RNA) where: Base-Base interactions energy: -348.290 where: short stacking energy: -123.294 Base-Backbone interact. energy: 0.725 local terms energy: -125.740355 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -468.850141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.610220 (E_RNA) where: Base-Base interactions energy: -342.573 where: short stacking energy: -116.806 Base-Backbone interact. energy: 5.348 local terms energy: -134.385227 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -385.944992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.944992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.505955 (E_RNA) where: Base-Base interactions energy: -299.812 where: short stacking energy: -107.809 Base-Backbone interact. energy: -0.224 local terms energy: -100.470236 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 14.561 (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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -570.149974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.149974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462093 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.001 local terms energy: -163.051877 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -556.232446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.693412 (E_RNA) where: Base-Base interactions energy: -397.417 where: short stacking energy: -148.525 Base-Backbone interact. energy: -0.003 local terms energy: -159.272959 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.527 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -555.826123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.343282 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.002 local terms energy: -151.295585 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -50.484 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -556.430269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.430269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.702768 (E_RNA) where: Base-Base interactions energy: -401.328 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.123 local terms energy: -155.252099 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -500.958986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.958986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432732 (E_RNA) where: Base-Base interactions energy: -368.024 where: short stacking energy: -136.097 Base-Backbone interact. energy: 0.348 local terms energy: -133.756744 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -35.990 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -495.754332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.754332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.690199 (E_RNA) where: Base-Base interactions energy: -354.891 where: short stacking energy: -123.734 Base-Backbone interact. energy: -0.439 local terms energy: -142.361115 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -467.858782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.858782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.315815 (E_RNA) where: Base-Base interactions energy: -338.184 where: short stacking energy: -118.410 Base-Backbone interact. energy: -0.533 local terms energy: -133.599505 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -519.891288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.891288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.661834 (E_RNA) where: Base-Base interactions energy: -382.553 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.305 local terms energy: -137.803182 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -48.341 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -463.738682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.738682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.658098 (E_RNA) where: Base-Base interactions energy: -344.369 where: short stacking energy: -126.772 Base-Backbone interact. energy: 3.946 local terms energy: -125.234721 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -343.707195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.707195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.410001 (E_RNA) where: Base-Base interactions energy: -264.639 where: short stacking energy: -87.305 Base-Backbone interact. energy: 3.250 local terms energy: -95.021595 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 12.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -571.666961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782450 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.000 local terms energy: -162.000130 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -565.881520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.881520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339148 (E_RNA) where: Base-Base interactions energy: -407.198 where: short stacking energy: -153.375 Base-Backbone interact. energy: -1.163 local terms energy: -159.091848 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -547.542669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122560 (E_RNA) where: Base-Base interactions energy: -387.821 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.001 local terms energy: -161.621125 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -545.539146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.539146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943398 (E_RNA) where: Base-Base interactions energy: -395.116 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.003 local terms energy: -150.824716 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -502.342461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.342461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.129291 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -138.827 Base-Backbone interact. energy: -1.319 local terms energy: -133.765426 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -39.023 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -483.520541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.520541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.985057 (E_RNA) where: Base-Base interactions energy: -342.948 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.388 local terms energy: -143.649435 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 3.465 (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: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -481.646549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.646549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.966742 (E_RNA) where: Base-Base interactions energy: -348.947 where: short stacking energy: -131.287 Base-Backbone interact. energy: -0.238 local terms energy: -133.780921 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -514.859473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.859473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.330607 (E_RNA) where: Base-Base interactions energy: -379.710 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.005 local terms energy: -135.615346 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -457.183239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.183239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.963354 (E_RNA) where: Base-Base interactions energy: -336.841 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.197 local terms energy: -122.925676 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -339.289285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.289285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.068019 (E_RNA) where: Base-Base interactions energy: -247.529 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.306 local terms energy: -102.233380 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 10.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -569.890878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041734 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.124 local terms energy: -159.316817 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.684 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -562.068835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.068835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.515515 (E_RNA) where: Base-Base interactions energy: -403.787 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.002 local terms energy: -158.859296 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -554.281566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.281566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.077789 (E_RNA) where: Base-Base interactions energy: -387.340 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.043 local terms energy: -167.694948 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -553.117740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.117740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486793 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.001 local terms energy: -149.388410 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -511.782485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.782485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.447886 (E_RNA) where: Base-Base interactions energy: -369.772 where: short stacking energy: -140.572 Base-Backbone interact. energy: 5.781 local terms energy: -148.456670 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -42.616 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: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -478.430440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.430440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.900834 (E_RNA) where: Base-Base interactions energy: -348.206 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.647 local terms energy: -134.048081 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 4.470 (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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -532.705628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.705628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.494237 (E_RNA) where: Base-Base interactions energy: -380.258 where: short stacking energy: -146.173 Base-Backbone interact. energy: -0.001 local terms energy: -153.235708 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -474.025946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.025946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.668470 (E_RNA) where: Base-Base interactions energy: -340.951 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.626 local terms energy: -135.265910 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -457.902806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.902806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.900537 (E_RNA) where: Base-Base interactions energy: -326.890 where: short stacking energy: -106.093 Base-Backbone interact. energy: 0.680 local terms energy: -133.691000 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -347.800490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.800490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.806091 (E_RNA) where: Base-Base interactions energy: -257.690 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.942 local terms energy: -101.173847 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 12.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -568.369980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.467177 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.025 local terms energy: -154.360861 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -51.548 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: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -556.986176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.191433 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.054 local terms energy: -157.838349 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -552.852353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.308042 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.002 local terms energy: -158.746952 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -48.366 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: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -549.995730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.995730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.426918 (E_RNA) where: Base-Base interactions energy: -400.951 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.001 local terms energy: -149.474863 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.304 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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -506.373937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.373937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.448637 (E_RNA) where: Base-Base interactions energy: -371.544 where: short stacking energy: -138.345 Base-Backbone interact. energy: 1.433 local terms energy: -137.337065 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -41.208 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: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -522.399813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.399813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.080700 (E_RNA) where: Base-Base interactions energy: -375.538 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.006 local terms energy: -147.537346 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -466.914445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.914445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.008026 (E_RNA) where: Base-Base interactions energy: -350.337 where: short stacking energy: -119.391 Base-Backbone interact. energy: -0.428 local terms energy: -118.604407 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -476.150827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.150827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.939068 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.811 local terms energy: -134.841587 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 3.788 (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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -464.197322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.197322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.854692 (E_RNA) where: Base-Base interactions energy: -342.657 where: short stacking energy: -130.856 Base-Backbone interact. energy: 5.214 local terms energy: -132.428572 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -334.082275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.082275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.676498 (E_RNA) where: Base-Base interactions energy: -249.959 where: short stacking energy: -81.155 Base-Backbone interact. energy: 0.243 local terms energy: -93.960318 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 9.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -565.267331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.892932 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.000 local terms energy: -158.522926 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -50.092 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -561.962683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393338 (E_RNA) where: Base-Base interactions energy: -397.647 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.158 local terms energy: -164.588518 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -561.490085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.490085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.004674 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.013 local terms energy: -158.228458 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -551.593965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.593965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.112611 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.001 local terms energy: -152.128917 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -47.422 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: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -526.310225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.310225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.252607 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.003 local terms energy: -139.732067 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -489.373712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.373712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.038542 (E_RNA) where: Base-Base interactions energy: -356.974 where: short stacking energy: -134.216 Base-Backbone interact. energy: -0.444 local terms energy: -133.620702 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -479.804858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.804858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.102159 (E_RNA) where: Base-Base interactions energy: -352.218 where: short stacking energy: -123.304 Base-Backbone interact. energy: 0.295 local terms energy: -133.179706 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 5.297 (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: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -473.600083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.600083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.491955 (E_RNA) where: Base-Base interactions energy: -351.234 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.402 local terms energy: -123.855704 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -467.175481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.175481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.096449 (E_RNA) where: Base-Base interactions energy: -346.499 where: short stacking energy: -124.508 Base-Backbone interact. energy: 0.700 local terms energy: -122.297083 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -38.750 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: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -327.761966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.761966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.054548 (E_RNA) where: Base-Base interactions energy: -237.972 where: short stacking energy: -83.028 Base-Backbone interact. energy: 3.588 local terms energy: -108.704939 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 15.293 (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: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -565.487271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.673550 (E_RNA) where: Base-Base interactions energy: -410.576 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.001 local terms energy: -156.028203 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -557.216274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.216274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606983 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.001 local terms energy: -161.413904 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.494 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -560.033145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.033145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.425416 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.787 local terms energy: -154.219904 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -562.127678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.127678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643058 (E_RNA) where: Base-Base interactions energy: -408.593 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.005 local terms energy: -154.561926 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -532.018061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.018061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.669782 (E_RNA) where: Base-Base interactions energy: -396.128 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.001 local terms energy: -136.540240 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -48.517 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -481.147366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.147366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.112540 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -132.199 Base-Backbone interact. energy: 5.131 local terms energy: -125.540473 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -467.971368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.971368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.103122 (E_RNA) where: Base-Base interactions energy: -344.125 where: short stacking energy: -117.707 Base-Backbone interact. energy: 0.785 local terms energy: -129.369747 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -445.097738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.097738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.439649 (E_RNA) where: Base-Base interactions energy: -323.153 where: short stacking energy: -117.843 Base-Backbone interact. energy: -1.401 local terms energy: -127.885694 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -461.058186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.058186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.978425 (E_RNA) where: Base-Base interactions energy: -339.202 where: short stacking energy: -130.401 Base-Backbone interact. energy: 1.464 local terms energy: -125.241235 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -38.494 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -338.963257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.963257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.151972 (E_RNA) where: Base-Base interactions energy: -237.720 where: short stacking energy: -70.262 Base-Backbone interact. energy: -0.680 local terms energy: -109.778542 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -570.322567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.322567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.507396 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.001 local terms energy: -158.614233 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -558.158653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.158653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.488386 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.002 local terms energy: -162.717608 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.597 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: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -557.424732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.875558 (E_RNA) where: Base-Base interactions energy: -397.781 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.007 local terms energy: -161.869911 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -550.813092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.813092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.231432 (E_RNA) where: Base-Base interactions energy: -393.244 where: short stacking energy: -147.065 Base-Backbone interact. energy: -0.001 local terms energy: -157.985890 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.995 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: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -547.049467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.049467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.583157 (E_RNA) where: Base-Base interactions energy: -394.679 where: short stacking energy: -142.381 Base-Backbone interact. energy: -0.013 local terms energy: -153.752515 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -471.568192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.568192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.568481 (E_RNA) where: Base-Base interactions energy: -339.500 where: short stacking energy: -122.055 Base-Backbone interact. energy: -1.130 local terms energy: -134.937774 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -492.868045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.868045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.264026 (E_RNA) where: Base-Base interactions energy: -368.383 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.549 local terms energy: -128.332179 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -466.544986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.544986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.000375 (E_RNA) where: Base-Base interactions energy: -340.700 where: short stacking energy: -119.584 Base-Backbone interact. energy: -0.187 local terms energy: -128.113111 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -464.893813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.893813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.835378 (E_RNA) where: Base-Base interactions energy: -341.900 where: short stacking energy: -124.533 Base-Backbone interact. energy: 0.516 local terms energy: -125.450872 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -351.203345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.203345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.843481 (E_RNA) where: Base-Base interactions energy: -257.116 where: short stacking energy: -92.907 Base-Backbone interact. energy: -0.369 local terms energy: -108.250420 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 11.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.892 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -572.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769090 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.000 local terms energy: -165.705620 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -47.919 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: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -562.951376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.951376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221052 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -153.050 Base-Backbone interact. energy: 1.725 local terms energy: -158.520207 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -556.974009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.974009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.607637 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.001 local terms energy: -156.034104 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -542.374333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.374333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.671796 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.004 local terms energy: -151.815520 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -537.762983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.762983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.411728 (E_RNA) where: Base-Base interactions energy: -385.176 where: short stacking energy: -139.340 Base-Backbone interact. energy: -0.004 local terms energy: -153.506502 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -494.881421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.132546 (E_RNA) where: Base-Base interactions energy: -356.897 where: short stacking energy: -127.007 Base-Backbone interact. energy: -0.028 local terms energy: -140.206979 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -475.949407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.949407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.703893 (E_RNA) where: Base-Base interactions energy: -344.808 where: short stacking energy: -124.052 Base-Backbone interact. energy: -0.645 local terms energy: -135.251350 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -460.074447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.074447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.759601 (E_RNA) where: Base-Base interactions energy: -343.577 where: short stacking energy: -126.672 Base-Backbone interact. energy: 1.936 local terms energy: -122.118347 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -483.416685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.416685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.611920 (E_RNA) where: Base-Base interactions energy: -364.447 where: short stacking energy: -130.202 Base-Backbone interact. energy: -0.287 local terms energy: -120.878314 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -348.560749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.560749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.441600 (E_RNA) where: Base-Base interactions energy: -252.895 where: short stacking energy: -96.095 Base-Backbone interact. energy: 0.576 local terms energy: -113.191701 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 16.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -579.642246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.642246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.876432 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.015 local terms energy: -169.267487 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -567.943159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.943159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558968 (E_RNA) where: Base-Base interactions energy: -406.354 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.000 local terms energy: -162.444460 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -544.285889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.285889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.523841 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.175 local terms energy: -145.207276 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -546.754898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.754898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.448651 (E_RNA) where: Base-Base interactions energy: -397.265 where: short stacking energy: -149.685 Base-Backbone interact. energy: -0.001 local terms energy: -150.182747 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -51.054 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: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -542.666209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.666209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.651542 (E_RNA) where: Base-Base interactions energy: -393.442 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.002 local terms energy: -150.207310 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.753 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: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -496.926366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.926366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.216676 (E_RNA) where: Base-Base interactions energy: -359.483 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.138 local terms energy: -140.595148 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -482.739128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.739128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.367026 (E_RNA) where: Base-Base interactions energy: -349.714 where: short stacking energy: -119.993 Base-Backbone interact. energy: 0.213 local terms energy: -134.866093 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -473.283533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.283533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.391074 (E_RNA) where: Base-Base interactions energy: -344.626 where: short stacking energy: -125.164 Base-Backbone interact. energy: 5.600 local terms energy: -135.365081 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -474.346490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.346490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.831840 (E_RNA) where: Base-Base interactions energy: -342.024 where: short stacking energy: -125.659 Base-Backbone interact. energy: 1.071 local terms energy: -137.878246 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -338.215930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.215930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.581545 (E_RNA) where: Base-Base interactions energy: -252.871 where: short stacking energy: -87.451 Base-Backbone interact. energy: -0.548 local terms energy: -97.162324 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 12.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -571.353698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552323 (E_RNA) where: Base-Base interactions energy: -406.250 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.001 local terms energy: -166.642100 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -560.999844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.999844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.403023 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.003 local terms energy: -160.255323 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -549.631827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.631827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832528 (E_RNA) where: Base-Base interactions energy: -390.427 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.006 local terms energy: -159.400245 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.663 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -555.902466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.902466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.511730 (E_RNA) where: Base-Base interactions energy: -399.462 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.006 local terms energy: -157.044147 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -52.661 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -553.131773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.131773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.437805 (E_RNA) where: Base-Base interactions energy: -396.265 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.002 local terms energy: -157.170104 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.628 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -493.593108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.593108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.214876 (E_RNA) where: Base-Base interactions energy: -352.284 where: short stacking energy: -126.326 Base-Backbone interact. energy: 0.341 local terms energy: -142.271247 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -40.685 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -484.861457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.861457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.829384 (E_RNA) where: Base-Base interactions energy: -352.083 where: short stacking energy: -120.546 Base-Backbone interact. energy: 0.397 local terms energy: -136.143612 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 2.968 (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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -474.807947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.807947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.895643 (E_RNA) where: Base-Base interactions energy: -350.931 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.556 local terms energy: -125.408686 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -462.054786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.054786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.801232 (E_RNA) where: Base-Base interactions energy: -345.287 where: short stacking energy: -115.425 Base-Backbone interact. energy: 2.908 local terms energy: -120.422150 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -37.413 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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -352.752132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.752132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.769435 (E_RNA) where: Base-Base interactions energy: -267.259 where: short stacking energy: -98.216 Base-Backbone interact. energy: 0.067 local terms energy: -95.577103 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 10.017 (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: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -577.082173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.082173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.365309 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.007 local terms energy: -165.098253 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -562.669314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.669314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.847424 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.798 local terms energy: -162.778501 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -563.878117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.878117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.357005 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.170 local terms energy: -162.290826 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -551.543563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.543563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162802 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.003 local terms energy: -157.421243 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -548.233672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.531690 (E_RNA) where: Base-Base interactions energy: -385.880 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.001 local terms energy: -162.651001 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.959 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -492.432468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.432468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.834351 (E_RNA) where: Base-Base interactions energy: -371.891 where: short stacking energy: -135.808 Base-Backbone interact. energy: 3.693 local terms energy: -124.636269 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -41.242 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -479.255161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.255161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.444049 (E_RNA) where: Base-Base interactions energy: -344.324 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.417 local terms energy: -134.702947 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -35.108 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: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -483.240117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.240117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.915762 (E_RNA) where: Base-Base interactions energy: -352.463 where: short stacking energy: -128.980 Base-Backbone interact. energy: -1.767 local terms energy: -129.685767 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -474.623935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.623935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.926494 (E_RNA) where: Base-Base interactions energy: -338.003 where: short stacking energy: -127.798 Base-Backbone interact. energy: 1.126 local terms energy: -140.049709 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 2.303 (S_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: 150 Temperature: 1.350000 Total energy: -347.723806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.723806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.590835 (E_RNA) where: Base-Base interactions energy: -263.503 where: short stacking energy: -90.536 Base-Backbone interact. energy: -0.723 local terms energy: -102.260578 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 14.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.895 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -572.736693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129294 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.041 local terms energy: -170.991281 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -573.208964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.171090 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.009 local terms energy: -161.437509 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -558.820357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.820357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903098 (E_RNA) where: Base-Base interactions energy: -398.963 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.009 local terms energy: -159.931024 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.520 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: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -550.110619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.110619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.676048 (E_RNA) where: Base-Base interactions energy: -391.181 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.043 local terms energy: -159.451782 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.021 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -547.835511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.835511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.281577 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.001 local terms energy: -146.441046 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -478.016654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.016654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.627211 (E_RNA) where: Base-Base interactions energy: -351.136 where: short stacking energy: -127.829 Base-Backbone interact. energy: -0.490 local terms energy: -129.328669 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -474.020220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.020220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.029674 (E_RNA) where: Base-Base interactions energy: -353.361 where: short stacking energy: -131.620 Base-Backbone interact. energy: 2.623 local terms energy: -125.291564 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -483.850399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.850399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.300966 (E_RNA) where: Base-Base interactions energy: -348.690 where: short stacking energy: -127.341 Base-Backbone interact. energy: 0.666 local terms energy: -138.276972 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -38.192 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: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -463.695281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.695281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.596374 (E_RNA) where: Base-Base interactions energy: -338.523 where: short stacking energy: -126.774 Base-Backbone interact. energy: 0.456 local terms energy: -129.529508 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -36.414 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -350.593080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.593080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.630365 (E_RNA) where: Base-Base interactions energy: -248.215 where: short stacking energy: -88.785 Base-Backbone interact. energy: -0.392 local terms energy: -110.023458 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -568.694698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.995745 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.001 local terms energy: -162.527358 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -51.417 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -564.163388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.163388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.504397 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.045 local terms energy: -161.630213 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.801 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: 152 Temperature: 1.000000 Total energy: -556.035304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.035304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.205707 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.314 local terms energy: -150.387420 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -552.832203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.832203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.988227 (E_RNA) where: Base-Base interactions energy: -391.646 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.005 local terms energy: -162.455249 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -539.437705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.437705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.006410 (E_RNA) where: Base-Base interactions energy: -389.158 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.002 local terms energy: -150.846168 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.750 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: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -484.696683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.696683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.609984 (E_RNA) where: Base-Base interactions energy: -350.520 where: short stacking energy: -122.835 Base-Backbone interact. energy: 1.152 local terms energy: -136.242246 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -480.562426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.562426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.833546 (E_RNA) where: Base-Base interactions energy: -359.705 where: short stacking energy: -129.346 Base-Backbone interact. energy: 0.593 local terms energy: -124.721902 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -475.566984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.566984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.474856 (E_RNA) where: Base-Base interactions energy: -355.313 where: short stacking energy: -129.056 Base-Backbone interact. energy: 1.370 local terms energy: -122.531803 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -451.273256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.273256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.535899 (E_RNA) where: Base-Base interactions energy: -332.541 where: short stacking energy: -113.020 Base-Backbone interact. energy: -0.474 local terms energy: -120.520940 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -340.042814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.042814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.415658 (E_RNA) where: Base-Base interactions energy: -261.636 where: short stacking energy: -92.217 Base-Backbone interact. energy: 0.495 local terms energy: -88.448388 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -575.191991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.191991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.399700 (E_RNA) where: Base-Base interactions energy: -414.561 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.001 local terms energy: -160.837707 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -51.621 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: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -562.885480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.646649 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.012 local terms energy: -165.963558 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -50.106 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -550.480822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.963163 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.010 local terms energy: -157.948153 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -559.352050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872660 (E_RNA) where: Base-Base interactions energy: -393.414 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.575 local terms energy: -165.883048 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -50.814 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -544.394184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.883484 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.001 local terms energy: -149.978185 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -492.182406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.182406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.290127 (E_RNA) where: Base-Base interactions energy: -359.487 where: short stacking energy: -131.161 Base-Backbone interact. energy: 0.485 local terms energy: -137.287567 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -471.892425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.892425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.428640 (E_RNA) where: Base-Base interactions energy: -355.454 where: short stacking energy: -121.309 Base-Backbone interact. energy: -0.049 local terms energy: -116.925207 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -35.498 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -480.982330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.982330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.934722 (E_RNA) where: Base-Base interactions energy: -363.021 where: short stacking energy: -132.818 Base-Backbone interact. energy: 0.287 local terms energy: -121.201371 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -474.381552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.381552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.531846 (E_RNA) where: Base-Base interactions energy: -354.317 where: short stacking energy: -123.423 Base-Backbone interact. energy: -0.353 local terms energy: -120.862117 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -340.606400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.606400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.746301 (E_RNA) where: Base-Base interactions energy: -276.978 where: short stacking energy: -82.189 Base-Backbone interact. energy: -0.524 local terms energy: -79.168864 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 11.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -565.791611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336365 (E_RNA) where: Base-Base interactions energy: -404.329 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.575 local terms energy: -161.432360 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.620 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: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -566.605886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.605886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.773145 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.001 local terms energy: -154.679892 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -553.009657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.009657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291743 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -149.025 Base-Backbone interact. energy: 0.529 local terms energy: -159.087603 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.912 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -553.036928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.036928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235603 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.013 local terms energy: -155.626820 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -548.998258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.998258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.425584 (E_RNA) where: Base-Base interactions energy: -392.152 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.009 local terms energy: -157.264667 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -48.939 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: 154 Temperature: 1.150000 Total energy: -491.256915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.256915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.398107 (E_RNA) where: Base-Base interactions energy: -361.774 where: short stacking energy: -121.844 Base-Backbone interact. energy: -1.222 local terms energy: -129.401755 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -497.632945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.632945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.648960 (E_RNA) where: Base-Base interactions energy: -357.929 where: short stacking energy: -124.555 Base-Backbone interact. energy: 0.403 local terms energy: -144.122342 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -38.432 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -459.413133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.336776 (E_RNA) where: Base-Base interactions energy: -338.943 where: short stacking energy: -125.464 Base-Backbone interact. energy: 0.714 local terms energy: -126.107856 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -458.094504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.094504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.083193 (E_RNA) where: Base-Base interactions energy: -335.718 where: short stacking energy: -117.406 Base-Backbone interact. energy: 5.147 local terms energy: -131.512133 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -357.871962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.871962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.725867 (E_RNA) where: Base-Base interactions energy: -251.349 where: short stacking energy: -95.175 Base-Backbone interact. energy: -0.647 local terms energy: -115.730623 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -567.511202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.511202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.777073 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.002 local terms energy: -162.749723 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -564.047475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.047475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.939575 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.004 local terms energy: -166.398322 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.641 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -560.230317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.230317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.389564 (E_RNA) where: Base-Base interactions energy: -409.450 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.001 local terms energy: -150.938023 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -550.419094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.419094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.168758 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.157 local terms energy: -139.577938 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -537.763490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.763490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.930192 (E_RNA) where: Base-Base interactions energy: -385.347 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.002 local terms energy: -153.545494 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -480.060264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.060264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.453970 (E_RNA) where: Base-Base interactions energy: -346.086 where: short stacking energy: -118.336 Base-Backbone interact. energy: -0.298 local terms energy: -136.070497 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -471.209234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.209234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.690198 (E_RNA) where: Base-Base interactions energy: -352.901 where: short stacking energy: -127.990 Base-Backbone interact. energy: 0.146 local terms energy: -121.631838 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -472.366440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.366440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.823374 (E_RNA) where: Base-Base interactions energy: -343.657 where: short stacking energy: -122.930 Base-Backbone interact. energy: -0.039 local terms energy: -131.127399 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -466.634421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.634421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.718861 (E_RNA) where: Base-Base interactions energy: -344.676 where: short stacking energy: -127.160 Base-Backbone interact. energy: -0.006 local terms energy: -125.037669 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -355.117679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.117679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.909892 (E_RNA) where: Base-Base interactions energy: -262.551 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.869 local terms energy: -97.489878 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -568.375064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.573768 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.001 local terms energy: -164.670602 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -51.080 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -565.344053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.344053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922638 (E_RNA) where: Base-Base interactions energy: -391.978 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.023 local terms energy: -173.921665 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -550.680839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.680839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.989289 (E_RNA) where: Base-Base interactions energy: -395.880 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.011 local terms energy: -155.098168 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.389 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -552.423531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.929662 (E_RNA) where: Base-Base interactions energy: -398.105 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.005 local terms energy: -154.819126 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -493.357496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.357496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.403615 (E_RNA) where: Base-Base interactions energy: -365.635 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.193 local terms energy: -128.576266 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -540.354333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.354333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022337 (E_RNA) where: Base-Base interactions energy: -392.816 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.043 local terms energy: -148.163443 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -50.573 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -475.505173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.505173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.175193 (E_RNA) where: Base-Base interactions energy: -352.169 where: short stacking energy: -121.184 Base-Backbone interact. energy: 2.821 local terms energy: -131.826902 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 5.670 (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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -473.348913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.348913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.921294 (E_RNA) where: Base-Base interactions energy: -344.276 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.575 local terms energy: -130.070464 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -450.523535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.523535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.624884 (E_RNA) where: Base-Base interactions energy: -328.310 where: short stacking energy: -122.655 Base-Backbone interact. energy: -0.605 local terms energy: -123.709721 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -353.818782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.818782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.713966 (E_RNA) where: Base-Base interactions energy: -261.450 where: short stacking energy: -95.227 Base-Backbone interact. energy: -1.594 local terms energy: -103.669703 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 12.895 (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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -574.526216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838732 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.000 local terms energy: -168.413029 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -560.574332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.574332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.770781 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.001 local terms energy: -161.545590 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.325 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: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -555.855440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.855440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060318 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.024 local terms energy: -157.637167 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -555.174981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.174981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.585761 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -142.565 Base-Backbone interact. energy: -0.004 local terms energy: -156.121527 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -491.193556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.546363 (E_RNA) where: Base-Base interactions energy: -360.191 where: short stacking energy: -133.390 Base-Backbone interact. energy: 0.032 local terms energy: -137.589708 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -536.749445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.749445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.104273 (E_RNA) where: Base-Base interactions energy: -386.934 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.015 local terms energy: -150.697363 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -462.187738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.187738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.953554 (E_RNA) where: Base-Base interactions energy: -334.806 where: short stacking energy: -125.166 Base-Backbone interact. energy: 1.182 local terms energy: -131.329149 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -470.204587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.204587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.677521 (E_RNA) where: Base-Base interactions energy: -329.276 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.638 local terms energy: -142.763654 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -463.743100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.743100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.401781 (E_RNA) where: Base-Base interactions energy: -348.123 where: short stacking energy: -121.228 Base-Backbone interact. energy: 4.013 local terms energy: -123.292231 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -451.513591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.513591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.329034 (E_RNA) where: Base-Base interactions energy: -335.533 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.565 local terms energy: -121.230250 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -570.730426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.730426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.911940 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.000 local terms energy: -159.622874 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -50.780 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: 158 Temperature: 0.950000 Total energy: -564.078954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.078954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125525 (E_RNA) where: Base-Base interactions energy: -411.155 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.001 local terms energy: -153.969292 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -559.928093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.928093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.251579 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.011 local terms energy: -158.184141 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -50.163 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: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -550.307490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.307490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.576449 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.002 local terms energy: -162.271922 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -553.394540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.394540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.688388 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.140 local terms energy: -154.624620 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -485.587893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.587893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.772185 (E_RNA) where: Base-Base interactions energy: -357.842 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.571 local terms energy: -128.967192 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -479.212358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.212358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.912655 (E_RNA) where: Base-Base interactions energy: -347.342 where: short stacking energy: -134.810 Base-Backbone interact. energy: -0.219 local terms energy: -134.351688 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -453.279311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.279311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.807212 (E_RNA) where: Base-Base interactions energy: -322.829 where: short stacking energy: -118.507 Base-Backbone interact. energy: -1.711 local terms energy: -132.266767 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -485.835818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.835818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.031228 (E_RNA) where: Base-Base interactions energy: -371.783 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.489 local terms energy: -113.759981 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -42.613 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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -447.600461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.600461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.883157 (E_RNA) where: Base-Base interactions energy: -345.807 where: short stacking energy: -121.847 Base-Backbone interact. energy: 4.127 local terms energy: -109.203467 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -36.771 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -565.721508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.721508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025682 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.000 local terms energy: -155.980841 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -51.296 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: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -569.275649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.741866 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.005 local terms energy: -161.600139 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.901 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -555.630242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.630242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.628039 (E_RNA) where: Base-Base interactions energy: -397.680 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.157 local terms energy: -158.791766 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.072 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: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -553.156904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.156904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361298 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.001 local terms energy: -155.348502 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -530.086560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.086560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426342 (E_RNA) where: Base-Base interactions energy: -379.966 where: short stacking energy: -137.992 Base-Backbone interact. energy: 0.772 local terms energy: -152.163453 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -492.886858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.886858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.365200 (E_RNA) where: Base-Base interactions energy: -347.422 where: short stacking energy: -125.678 Base-Backbone interact. energy: 0.381 local terms energy: -147.324305 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -485.610152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.610152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.131196 (E_RNA) where: Base-Base interactions energy: -354.508 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.452 local terms energy: -133.526394 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -485.098490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.098490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.507230 (E_RNA) where: Base-Base interactions energy: -356.086 where: short stacking energy: -134.130 Base-Backbone interact. energy: 0.623 local terms energy: -133.044817 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -45.110 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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -450.047217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.047217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.801609 (E_RNA) where: Base-Base interactions energy: -332.652 where: short stacking energy: -121.271 Base-Backbone interact. energy: 2.911 local terms energy: -122.060846 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -440.544228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.544228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.967036 (E_RNA) where: Base-Base interactions energy: -321.498 where: short stacking energy: -105.891 Base-Backbone interact. energy: 2.304 local terms energy: -123.772871 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -568.176152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.627914 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.008 local terms energy: -164.374928 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.144 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: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -558.434123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.434123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.306446 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.294 local terms energy: -163.936070 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.898 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: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -558.535259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.535259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900656 (E_RNA) where: Base-Base interactions energy: -396.443 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.008 local terms energy: -162.713305 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -554.195658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.195658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.610187 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.001 local terms energy: -148.404814 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -51.772 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -545.301792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.301792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.521715 (E_RNA) where: Base-Base interactions energy: -396.551 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.091 local terms energy: -148.879604 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -49.895 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: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -482.078321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.078321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.755160 (E_RNA) where: Base-Base interactions energy: -348.332 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.739 local terms energy: -134.684119 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -509.055048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.055048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298800 (E_RNA) where: Base-Base interactions energy: -372.718 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.533 local terms energy: -136.048233 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -43.410 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: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -476.140380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.140380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.830559 (E_RNA) where: Base-Base interactions energy: -348.818 where: short stacking energy: -117.037 Base-Backbone interact. energy: 0.879 local terms energy: -130.907919 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -465.879374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.879374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.155386 (E_RNA) where: Base-Base interactions energy: -340.971 where: short stacking energy: -114.242 Base-Backbone interact. energy: 2.192 local terms energy: -128.377029 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -440.673872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.673872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.813269 (E_RNA) where: Base-Base interactions energy: -326.662 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.133 local terms energy: -118.017659 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -570.595415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.803616 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.002 local terms energy: -161.608584 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.078 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: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -560.701085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008918 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.003 local terms energy: -159.624128 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -559.999094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.999094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444511 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.292 local terms energy: -164.566690 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.138 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: 161 Temperature: 1.050000 Total energy: -545.732832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.732832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.932124 (E_RNA) where: Base-Base interactions energy: -389.776 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.256 local terms energy: -155.900534 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.053 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -541.849871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.849871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.037515 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.026 local terms energy: -151.533667 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -511.619370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.619370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.130559 (E_RNA) where: Base-Base interactions energy: -371.561 where: short stacking energy: -135.786 Base-Backbone interact. energy: -0.392 local terms energy: -140.211415 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -495.272962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.272962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.071373 (E_RNA) where: Base-Base interactions energy: -348.132 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.462 local terms energy: -148.477079 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -481.458401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.458401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.608772 (E_RNA) where: Base-Base interactions energy: -351.080 where: short stacking energy: -126.904 Base-Backbone interact. energy: 0.436 local terms energy: -132.551580 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -452.133034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.133034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.875045 (E_RNA) where: Base-Base interactions energy: -323.034 where: short stacking energy: -121.903 Base-Backbone interact. energy: 1.252 local terms energy: -133.093716 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -37.272 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -440.880931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.880931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.465312 (E_RNA) where: Base-Base interactions energy: -325.317 where: short stacking energy: -116.044 Base-Backbone interact. energy: -0.084 local terms energy: -121.063920 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -572.876584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.876584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143518 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.043 local terms energy: -167.666170 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -52.055 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -573.590525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.709962 (E_RNA) where: Base-Base interactions energy: -412.344 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.002 local terms energy: -161.364663 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.066 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -554.974143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297058 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.013 local terms energy: -159.006685 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.329 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -553.812839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.812839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776955 (E_RNA) where: Base-Base interactions energy: -395.130 where: short stacking energy: -153.460 Base-Backbone interact. energy: 0.287 local terms energy: -159.934293 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -49.570 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: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -543.798020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.798020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.975456 (E_RNA) where: Base-Base interactions energy: -386.438 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.001 local terms energy: -159.341553 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -518.221867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.221867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.577135 (E_RNA) where: Base-Base interactions energy: -378.595 where: short stacking energy: -142.742 Base-Backbone interact. energy: -0.375 local terms energy: -139.607022 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -43.648 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: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -477.566167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.566167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.830483 (E_RNA) where: Base-Base interactions energy: -342.879 where: short stacking energy: -123.840 Base-Backbone interact. energy: -1.064 local terms energy: -138.888008 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -467.317191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.317191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.304234 (E_RNA) where: Base-Base interactions energy: -346.221 where: short stacking energy: -129.451 Base-Backbone interact. energy: -1.153 local terms energy: -123.929929 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -455.600898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.600898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.769043 (E_RNA) where: Base-Base interactions energy: -336.437 where: short stacking energy: -120.913 Base-Backbone interact. energy: 2.591 local terms energy: -124.923017 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 3.168 (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: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -427.694279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.694279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.334508 (E_RNA) where: Base-Base interactions energy: -306.136 where: short stacking energy: -115.735 Base-Backbone interact. energy: -1.057 local terms energy: -124.141443 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -570.574655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066697 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.044 local terms energy: -164.850339 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -571.843076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.188595 (E_RNA) where: Base-Base interactions energy: -404.590 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.043 local terms energy: -167.555362 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.636 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: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -559.717513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.920138 (E_RNA) where: Base-Base interactions energy: -399.259 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.001 local terms energy: -160.660524 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -49.786 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: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -557.267039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.267039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.509183 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.002 local terms energy: -162.822744 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -47.770 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: 163 Temperature: 1.100000 Total energy: -544.870829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.870829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.310805 (E_RNA) where: Base-Base interactions energy: -397.793 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.002 local terms energy: -147.970597 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -495.280423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.280423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.137502 (E_RNA) where: Base-Base interactions energy: -354.299 where: short stacking energy: -134.926 Base-Backbone interact. energy: 2.281 local terms energy: -144.120112 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -39.292 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -500.360936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.360936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.896930 (E_RNA) where: Base-Base interactions energy: -369.308 where: short stacking energy: -135.017 Base-Backbone interact. energy: -0.426 local terms energy: -131.163347 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -41.904 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: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -471.517983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.517983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.709600 (E_RNA) where: Base-Base interactions energy: -337.769 where: short stacking energy: -119.114 Base-Backbone interact. energy: -1.261 local terms energy: -136.941012 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -461.797454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.797454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.825416 (E_RNA) where: Base-Base interactions energy: -339.698 where: short stacking energy: -123.173 Base-Backbone interact. energy: -1.269 local terms energy: -126.858750 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -431.261852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.261852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.903741 (E_RNA) where: Base-Base interactions energy: -309.692 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.047 local terms energy: -127.165213 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -574.705925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.705925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.965546 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.004 local terms energy: -171.512486 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -52.640 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -564.857186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590710 (E_RNA) where: Base-Base interactions energy: -405.796 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.000 local terms energy: -159.794621 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.808 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -577.114954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.347954 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.001 local terms energy: -167.387807 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -51.803 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -548.309416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.309416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.761651 (E_RNA) where: Base-Base interactions energy: -392.710 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.610 local terms energy: -155.441752 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.295 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -498.092685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.092685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.208479 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.398 local terms energy: -140.706021 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -548.891687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.891687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263780 (E_RNA) where: Base-Base interactions energy: -391.976 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.001 local terms energy: -157.286691 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -48.158 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: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -464.264820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.264820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.479507 (E_RNA) where: Base-Base interactions energy: -349.464 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.892 local terms energy: -118.326193 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 4.215 (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: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -498.531697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.531697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.011481 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.376 local terms energy: -129.779319 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -41.512 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -469.705469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.705469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.911065 (E_RNA) where: Base-Base interactions energy: -354.086 where: short stacking energy: -126.150 Base-Backbone interact. energy: 0.514 local terms energy: -117.338877 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -36.530 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -449.870535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.870535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.459189 (E_RNA) where: Base-Base interactions energy: -331.758 where: short stacking energy: -125.804 Base-Backbone interact. energy: 1.179 local terms energy: -122.879903 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -569.894194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.894194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.157528 (E_RNA) where: Base-Base interactions energy: -400.817 where: short stacking energy: -153.655 Base-Backbone interact. energy: 0.538 local terms energy: -169.879075 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -562.549313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765392 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.001 local terms energy: -160.311391 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -564.544384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.544384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723401 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.003 local terms energy: -166.344761 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -550.746303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.746303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.025061 (E_RNA) where: Base-Base interactions energy: -389.486 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.001 local terms energy: -161.537950 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -509.013303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.013303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.528312 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -136.945 Base-Backbone interact. energy: -0.965 local terms energy: -145.887657 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -529.803551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.803551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.870092 (E_RNA) where: Base-Base interactions energy: -383.105 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.003 local terms energy: -146.762320 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -467.412844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.412844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.357919 (E_RNA) where: Base-Base interactions energy: -331.432 where: short stacking energy: -123.830 Base-Backbone interact. energy: -1.280 local terms energy: -139.646236 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -502.734660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.734660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.719539 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -135.434 Base-Backbone interact. energy: -0.163 local terms energy: -131.675566 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -463.522348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.522348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.098608 (E_RNA) where: Base-Base interactions energy: -350.295 where: short stacking energy: -128.092 Base-Backbone interact. energy: 0.853 local terms energy: -115.657163 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -445.977053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.977053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.790042 (E_RNA) where: Base-Base interactions energy: -326.579 where: short stacking energy: -122.876 Base-Backbone interact. energy: 2.102 local terms energy: -125.406126 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -568.129881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.507142 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.001 local terms energy: -159.326552 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -563.700360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.591446 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.000 local terms energy: -158.010449 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -561.441830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.441830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.719816 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.205 local terms energy: -169.729095 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -48.554 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -558.387849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.387849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.787513 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.008 local terms energy: -156.959512 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.694 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: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -494.906934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.906934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.934566 (E_RNA) where: Base-Base interactions energy: -354.449 where: short stacking energy: -131.869 Base-Backbone interact. energy: 3.423 local terms energy: -144.908256 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -40.398 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: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -533.163098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.163098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201465 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.187 local terms energy: -153.153868 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -48.455 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -512.304818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.304818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850049 (E_RNA) where: Base-Base interactions energy: -366.760 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.618 local terms energy: -146.905980 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -482.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.822236 (E_RNA) where: Base-Base interactions energy: -358.669 where: short stacking energy: -129.063 Base-Backbone interact. energy: 2.985 local terms energy: -129.138409 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -452.782591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.782591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.827139 (E_RNA) where: Base-Base interactions energy: -325.012 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.218 local terms energy: -132.787043 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -443.151330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.151330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.700615 (E_RNA) where: Base-Base interactions energy: -324.303 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.693 local terms energy: -125.705225 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -575.996897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125427 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.000 local terms energy: -166.940109 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.633 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: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -564.214107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.214107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.634739 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.014 local terms energy: -166.746109 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -52.596 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -565.023395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.023395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.312224 (E_RNA) where: Base-Base interactions energy: -404.826 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.003 local terms energy: -160.483700 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -50.620 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: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -553.549455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.549455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.343180 (E_RNA) where: Base-Base interactions energy: -396.836 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.004 local terms energy: -157.503781 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.307 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: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -490.134431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.134431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.794149 (E_RNA) where: Base-Base interactions energy: -354.798 where: short stacking energy: -127.564 Base-Backbone interact. energy: -1.470 local terms energy: -138.526248 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -518.474425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.474425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.124005 (E_RNA) where: Base-Base interactions energy: -374.377 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.466 local terms energy: -144.951270 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -511.110196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.110196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.054928 (E_RNA) where: Base-Base interactions energy: -375.249 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.001 local terms energy: -138.704941 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -476.436677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.436677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.605579 (E_RNA) where: Base-Base interactions energy: -344.148 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.465 local terms energy: -136.081408 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -456.074102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.074102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.507064 (E_RNA) where: Base-Base interactions energy: -336.157 where: short stacking energy: -122.141 Base-Backbone interact. energy: 0.761 local terms energy: -122.110329 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -452.060619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.060619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.857460 (E_RNA) where: Base-Base interactions energy: -338.945 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.293 local terms energy: -114.619653 where: bonds (distance) C4'-P energy: -8.702 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -568.800387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104630 (E_RNA) where: Base-Base interactions energy: -402.258 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.006 local terms energy: -166.841063 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -52.413 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: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -564.324841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.324841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.751863 (E_RNA) where: Base-Base interactions energy: -410.115 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.002 local terms energy: -154.634942 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -51.090 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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -562.515229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.515229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.858653 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.013 local terms energy: -162.541148 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -52.417 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -550.947053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.947053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.227301 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -154.133 Base-Backbone interact. energy: -0.002 local terms energy: -156.380476 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -50.495 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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -515.850798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.850798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.109263 (E_RNA) where: Base-Base interactions energy: -373.769 where: short stacking energy: -131.751 Base-Backbone interact. energy: -0.074 local terms energy: -143.264392 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -489.628413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.628413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.218308 (E_RNA) where: Base-Base interactions energy: -356.372 where: short stacking energy: -123.922 Base-Backbone interact. energy: 2.291 local terms energy: -136.137385 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -38.824 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: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -506.531171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.531171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.806580 (E_RNA) where: Base-Base interactions energy: -375.385 where: short stacking energy: -139.871 Base-Backbone interact. energy: -0.010 local terms energy: -131.617950 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -479.248211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.248211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.904864 (E_RNA) where: Base-Base interactions energy: -342.567 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.212 local terms energy: -137.126505 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -38.147 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: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -436.785857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.785857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.775867 (E_RNA) where: Base-Base interactions energy: -323.136 where: short stacking energy: -109.600 Base-Backbone interact. energy: -0.014 local terms energy: -116.625844 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -452.070915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.070915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.118949 (E_RNA) where: Base-Base interactions energy: -334.881 where: short stacking energy: -130.231 Base-Backbone interact. energy: 0.965 local terms energy: -123.649680 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -576.839897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205746 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.013 local terms energy: -172.525499 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -559.362957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.362957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.511453 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.001 local terms energy: -153.008630 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -49.021 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -553.794995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.794995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.251445 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.002 local terms energy: -159.631915 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -51.956 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: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -522.140433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.140433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.746603 (E_RNA) where: Base-Base interactions energy: -375.593 where: short stacking energy: -132.541 Base-Backbone interact. energy: 1.132 local terms energy: -148.877970 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -558.664395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.664395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.753059 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.001 local terms energy: -156.547183 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -51.592 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: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -530.719224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.719224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.233458 (E_RNA) where: Base-Base interactions energy: -383.872 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.007 local terms energy: -147.486442 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -480.650561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.650561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.056352 (E_RNA) where: Base-Base interactions energy: -349.391 where: short stacking energy: -131.085 Base-Backbone interact. energy: -1.074 local terms energy: -134.591804 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -481.717091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.717091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.917213 (E_RNA) where: Base-Base interactions energy: -347.689 where: short stacking energy: -130.616 Base-Backbone interact. energy: 0.312 local terms energy: -135.540260 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -439.105127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.105127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.252049 (E_RNA) where: Base-Base interactions energy: -318.078 where: short stacking energy: -113.318 Base-Backbone interact. energy: 0.336 local terms energy: -125.510190 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -455.070904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.070904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.449622 (E_RNA) where: Base-Base interactions energy: -332.804 where: short stacking energy: -120.944 Base-Backbone interact. energy: -0.579 local terms energy: -125.485212 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -565.243201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.243201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.520189 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.128 local terms energy: -166.368104 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -48.723 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: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -572.912875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.576209 (E_RNA) where: Base-Base interactions energy: -404.244 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.000 local terms energy: -169.332567 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -51.746 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -559.304173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.304173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002191 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.003 local terms energy: -160.879860 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -529.353197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.353197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.759031 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.220 local terms energy: -145.713808 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -542.739668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.739668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554027 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.001 local terms energy: -152.370946 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -524.913838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.913838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.287323 (E_RNA) where: Base-Base interactions energy: -378.714 where: short stacking energy: -142.602 Base-Backbone interact. energy: -0.001 local terms energy: -146.590516 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -480.161575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.161575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.776975 (E_RNA) where: Base-Base interactions energy: -346.261 where: short stacking energy: -124.519 Base-Backbone interact. energy: 0.062 local terms energy: -136.578167 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -38.163 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -467.845434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.845434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.483334 (E_RNA) where: Base-Base interactions energy: -340.956 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.133 local terms energy: -129.394645 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -37.878 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -452.479199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.479199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.364024 (E_RNA) where: Base-Base interactions energy: -327.617 where: short stacking energy: -117.870 Base-Backbone interact. energy: -0.439 local terms energy: -127.307599 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -446.763728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.763728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.561873 (E_RNA) where: Base-Base interactions energy: -329.673 where: short stacking energy: -104.849 Base-Backbone interact. energy: -1.944 local terms energy: -115.945189 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -34.222 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: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -576.434864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.036516 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.001 local terms energy: -171.695446 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.128 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: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -563.656123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334031 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.239 local terms energy: -164.690780 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.612 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: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -563.247465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740166 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.001 local terms energy: -155.230792 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -50.113 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -529.590557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.590557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.260011 (E_RNA) where: Base-Base interactions energy: -388.149 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.126 local terms energy: -143.060894 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -538.441818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.441818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035429 (E_RNA) where: Base-Base interactions energy: -374.706 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.174 local terms energy: -164.156091 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -492.442312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.442312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.198244 (E_RNA) where: Base-Base interactions energy: -356.992 where: short stacking energy: -130.356 Base-Backbone interact. energy: 1.689 local terms energy: -137.895368 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -39.610 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: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -530.879646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.879646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.279957 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.008 local terms energy: -148.592449 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -50.701 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -471.289478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.289478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.645820 (E_RNA) where: Base-Base interactions energy: -341.787 where: short stacking energy: -122.948 Base-Backbone interact. energy: 0.235 local terms energy: -130.094125 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -39.191 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -454.612076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.612076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.703656 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.800 local terms energy: -125.567427 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -456.952138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.952138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.640374 (E_RNA) where: Base-Base interactions energy: -329.978 where: short stacking energy: -118.551 Base-Backbone interact. energy: 0.521 local terms energy: -128.569210 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -563.787677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.909446 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -154.381 Base-Backbone interact. energy: 0.099 local terms energy: -157.113184 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.994 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -567.948087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.948087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.355636 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.294 local terms energy: -163.314141 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -564.347513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.347513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.633629 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.239 local terms energy: -165.332879 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -530.490749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.490749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.146583 (E_RNA) where: Base-Base interactions energy: -382.256 where: short stacking energy: -136.932 Base-Backbone interact. energy: -0.168 local terms energy: -148.722638 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -533.073931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.073931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.498474 (E_RNA) where: Base-Base interactions energy: -382.699 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.029 local terms energy: -150.770199 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -47.453 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -492.463580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.463580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.015923 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -125.501 Base-Backbone interact. energy: 2.420 local terms energy: -139.122520 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -533.311735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.311735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.437108 (E_RNA) where: Base-Base interactions energy: -385.419 where: short stacking energy: -148.402 Base-Backbone interact. energy: -0.002 local terms energy: -150.098573 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -491.458173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.458173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.290087 (E_RNA) where: Base-Base interactions energy: -350.888 where: short stacking energy: -125.106 Base-Backbone interact. energy: 5.473 local terms energy: -146.875014 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -464.076763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.076763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.637684 (E_RNA) where: Base-Base interactions energy: -355.134 where: short stacking energy: -124.865 Base-Backbone interact. energy: -1.376 local terms energy: -109.440201 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -444.793408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.793408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.446398 (E_RNA) where: Base-Base interactions energy: -330.831 where: short stacking energy: -120.538 Base-Backbone interact. energy: 4.464 local terms energy: -123.079490 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -36.966 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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -573.893088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.011358 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -158.973 Base-Backbone interact. energy: 0.654 local terms energy: -165.137731 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -51.576 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: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -563.786916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.786916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986595 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.011 local terms energy: -158.286404 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.302 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: 173 Temperature: 1.000000 Total energy: -559.208546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.208546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821624 (E_RNA) where: Base-Base interactions energy: -393.097 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.001 local terms energy: -166.856209 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -550.203226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.203226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.558219 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.023 local terms energy: -151.979114 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.277 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: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -519.497663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.497663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.964547 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -143.649 Base-Backbone interact. energy: -0.188 local terms energy: -132.706274 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -536.173040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.173040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.579124 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -146.087 Base-Backbone interact. energy: 0.036 local terms energy: -152.345646 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -47.713 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: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -491.976776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.976776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.658369 (E_RNA) where: Base-Base interactions energy: -358.455 where: short stacking energy: -125.236 Base-Backbone interact. energy: 0.043 local terms energy: -134.672378 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -450.811758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.811758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.057513 (E_RNA) where: Base-Base interactions energy: -328.212 where: short stacking energy: -122.437 Base-Backbone interact. energy: -1.291 local terms energy: -125.185522 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -464.484281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.484281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.886687 (E_RNA) where: Base-Base interactions energy: -343.278 where: short stacking energy: -127.571 Base-Backbone interact. energy: 0.953 local terms energy: -123.561091 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -10.538 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -40.101 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: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -432.825855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.825855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.981300 (E_RNA) where: Base-Base interactions energy: -326.600 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.042 local terms energy: -110.339087 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -562.442529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.442529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.610720 (E_RNA) where: Base-Base interactions energy: -399.535 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.010 local terms energy: -163.065859 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -51.493 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: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -571.716225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.297833 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.001 local terms energy: -165.521185 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.622 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: 174 Temperature: 1.000000 Total energy: -561.623105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.623105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393618 (E_RNA) where: Base-Base interactions energy: -402.120 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.007 local terms energy: -160.265980 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.498 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: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -544.465493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.465493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.070468 (E_RNA) where: Base-Base interactions energy: -389.650 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.299 local terms energy: -155.121940 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -48.992 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: 174 Temperature: 1.100000 Total energy: -524.972899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.972899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.594319 (E_RNA) where: Base-Base interactions energy: -391.300 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.035 local terms energy: -134.259392 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -46.733 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: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -511.132642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.132642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.195992 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.413 local terms energy: -137.245801 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -502.678524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.678524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.357055 (E_RNA) where: Base-Base interactions energy: -378.480 where: short stacking energy: -137.028 Base-Backbone interact. energy: 1.202 local terms energy: -126.079267 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -38.462 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: 174 Temperature: 1.250000 Total energy: -459.490130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.490130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.995358 (E_RNA) where: Base-Base interactions energy: -331.224 where: short stacking energy: -121.508 Base-Backbone interact. energy: 0.354 local terms energy: -131.125580 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -443.545682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.545682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.168284 (E_RNA) where: Base-Base interactions energy: -331.995 where: short stacking energy: -116.619 Base-Backbone interact. energy: -0.058 local terms energy: -114.114849 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -452.886165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.886165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.710229 (E_RNA) where: Base-Base interactions energy: -332.402 where: short stacking energy: -122.034 Base-Backbone interact. energy: 0.886 local terms energy: -124.194017 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 2.824 (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: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -560.587983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.587983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.485407 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.240 local terms energy: -148.787401 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -563.385485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.385485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750196 (E_RNA) where: Base-Base interactions energy: -403.701 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.002 local terms energy: -160.047698 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -562.604769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812959 (E_RNA) where: Base-Base interactions energy: -408.244 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.001 local terms energy: -154.568851 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.924 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: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -550.534590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.534590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.927774 (E_RNA) where: Base-Base interactions energy: -397.243 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.001 local terms energy: -153.683779 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.359 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: 175 Temperature: 1.100000 Total energy: -538.251829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.251829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.793104 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.001 local terms energy: -147.305243 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -506.406590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.406590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.122256 (E_RNA) where: Base-Base interactions energy: -362.185 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.070 local terms energy: -144.987808 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -513.544935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.965762 (E_RNA) where: Base-Base interactions energy: -383.434 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.004 local terms energy: -131.605481 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -428.204271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.204271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.405277 (E_RNA) where: Base-Base interactions energy: -306.196 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.259 local terms energy: -126.950870 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 5.201 (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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -450.077985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.077985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.533233 (E_RNA) where: Base-Base interactions energy: -344.630 where: short stacking energy: -120.286 Base-Backbone interact. energy: 2.204 local terms energy: -108.718897 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.455 (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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -409.036307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.036307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.155349 (E_RNA) where: Base-Base interactions energy: -305.854 where: short stacking energy: -107.349 Base-Backbone interact. energy: 2.749 local terms energy: -109.051280 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -36.905 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: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -572.965926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.965926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.076563 (E_RNA) where: Base-Base interactions energy: -414.246 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.576 local terms energy: -158.254803 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.942 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -571.087905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.401041 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.006 local terms energy: -166.299453 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -51.247 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -561.310412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.310412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684819 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.000 local terms energy: -155.520362 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -550.471704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.471704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.642492 (E_RNA) where: Base-Base interactions energy: -393.633 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.026 local terms energy: -156.983882 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -508.804647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.804647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298358 (E_RNA) where: Base-Base interactions energy: -374.841 where: short stacking energy: -137.466 Base-Backbone interact. energy: 1.557 local terms energy: -136.014250 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -540.436991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.436991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.715619 (E_RNA) where: Base-Base interactions energy: -384.857 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.001 local terms energy: -155.857166 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.232 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: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -509.576981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.576981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.130836 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -135.019 Base-Backbone interact. energy: -0.047 local terms energy: -144.548834 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -432.357039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.357039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.940259 (E_RNA) where: Base-Base interactions energy: -313.743 where: short stacking energy: -109.085 Base-Backbone interact. energy: 1.932 local terms energy: -123.129411 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -455.179907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.179907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.512199 (E_RNA) where: Base-Base interactions energy: -336.855 where: short stacking energy: -122.838 Base-Backbone interact. energy: 1.606 local terms energy: -125.145600 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -441.067712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.067712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.136504 (E_RNA) where: Base-Base interactions energy: -315.306 where: short stacking energy: -109.621 Base-Backbone interact. energy: 0.579 local terms energy: -129.409730 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -561.942765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.942765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.172546 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.042 local terms energy: -161.199813 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.848 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: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -564.876256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.876256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.231622 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.003 local terms energy: -172.856372 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -51.258 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: 177 Temperature: 1.000000 Total energy: -555.154320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.154320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.266280 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.002 local terms energy: -162.332019 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -553.692882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.692882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454477 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.012 local terms energy: -154.077023 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -528.189365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.189365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.669214 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.249 local terms energy: -147.121988 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -42.625 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -534.451471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.451471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.781790 (E_RNA) where: Base-Base interactions energy: -381.590 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.006 local terms energy: -153.184986 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -507.840936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.840936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.572814 (E_RNA) where: Base-Base interactions energy: -374.288 where: short stacking energy: -134.570 Base-Backbone interact. energy: -0.090 local terms energy: -134.194314 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -451.875909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.875909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.356158 (E_RNA) where: Base-Base interactions energy: -339.154 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.450 local terms energy: -114.765682 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -459.563406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.563406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.895260 (E_RNA) where: Base-Base interactions energy: -340.166 where: short stacking energy: -114.046 Base-Backbone interact. energy: -0.087 local terms energy: -121.642409 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -445.858116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.858116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.287374 (E_RNA) where: Base-Base interactions energy: -340.490 where: short stacking energy: -118.393 Base-Backbone interact. energy: 0.193 local terms energy: -109.991063 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -576.231566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.231566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.438648 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.004 local terms energy: -163.934264 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -568.964330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.964330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.200808 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.000 local terms energy: -162.669368 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -51.769 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -558.157722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.635765 (E_RNA) where: Base-Base interactions energy: -397.528 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.007 local terms energy: -161.101397 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -52.398 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: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -546.933389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.933389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.361451 (E_RNA) where: Base-Base interactions energy: -394.181 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.176 local terms energy: -153.004510 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -536.180958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.180958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.585062 (E_RNA) where: Base-Base interactions energy: -377.685 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.155 local terms energy: -159.759774 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -506.760022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.760022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.123805 (E_RNA) where: Base-Base interactions energy: -375.216 where: short stacking energy: -137.905 Base-Backbone interact. energy: 0.343 local terms energy: -132.250022 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -44.050 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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -520.583382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.583382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.856577 (E_RNA) where: Base-Base interactions energy: -391.970 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.005 local terms energy: -129.881736 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -464.595135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.595135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.444682 (E_RNA) where: Base-Base interactions energy: -340.134 where: short stacking energy: -123.026 Base-Backbone interact. energy: 1.824 local terms energy: -129.253266 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -465.809762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.809762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.843068 (E_RNA) where: Base-Base interactions energy: -330.224 where: short stacking energy: -112.691 Base-Backbone interact. energy: 0.265 local terms energy: -138.883585 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -426.677515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.677515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.832041 (E_RNA) where: Base-Base interactions energy: -316.452 where: short stacking energy: -107.075 Base-Backbone interact. energy: -0.378 local terms energy: -113.002714 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -566.891110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.923851 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -149.381 Base-Backbone interact. energy: 0.013 local terms energy: -167.894476 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -561.750270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.750270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.986465 (E_RNA) where: Base-Base interactions energy: -402.888 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.122 local terms energy: -158.976670 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.939 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -551.813551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.813551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.080371 (E_RNA) where: Base-Base interactions energy: -389.670 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.004 local terms energy: -162.406789 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -550.206619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.462307 (E_RNA) where: Base-Base interactions energy: -392.063 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.011 local terms energy: -158.387886 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.329 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: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -545.216646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.216646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.616341 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -152.982 Base-Backbone interact. energy: -0.282 local terms energy: -154.166980 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -49.380 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -537.064050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.292182 (E_RNA) where: Base-Base interactions energy: -382.623 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.306 local terms energy: -154.499583 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -497.602875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.602875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.811225 (E_RNA) where: Base-Base interactions energy: -358.304 where: short stacking energy: -137.305 Base-Backbone interact. energy: -0.157 local terms energy: -141.881458 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -475.253713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.253713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.578092 (E_RNA) where: Base-Base interactions energy: -345.647 where: short stacking energy: -122.148 Base-Backbone interact. energy: -0.592 local terms energy: -133.339279 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -467.094957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.094957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.009135 (E_RNA) where: Base-Base interactions energy: -344.608 where: short stacking energy: -131.162 Base-Backbone interact. energy: -0.385 local terms energy: -123.904108 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -438.515549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.515549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.897359 (E_RNA) where: Base-Base interactions energy: -316.568 where: short stacking energy: -115.236 Base-Backbone interact. energy: -1.013 local terms energy: -124.316344 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -570.864425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.057025 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.043 local terms energy: -158.612221 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.422 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -564.071299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.071299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.231069 (E_RNA) where: Base-Base interactions energy: -396.970 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.007 local terms energy: -167.253747 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -47.906 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -556.324808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.324808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673784 (E_RNA) where: Base-Base interactions energy: -403.977 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.291 local terms energy: -152.406373 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -49.625 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -549.194882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.194882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733476 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -150.067 Base-Backbone interact. energy: -0.001 local terms energy: -156.804908 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -548.921338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.921338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127102 (E_RNA) where: Base-Base interactions energy: -399.615 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.001 local terms energy: -149.511093 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -527.720071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.720071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.394615 (E_RNA) where: Base-Base interactions energy: -385.262 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.168 local terms energy: -142.964978 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -45.992 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -485.501897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.501897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.387993 (E_RNA) where: Base-Base interactions energy: -358.614 where: short stacking energy: -126.443 Base-Backbone interact. energy: 0.764 local terms energy: -129.537990 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -497.127817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.127817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.907248 (E_RNA) where: Base-Base interactions energy: -359.415 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.404 local terms energy: -142.229279 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -462.302052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.302052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.840539 (E_RNA) where: Base-Base interactions energy: -335.586 where: short stacking energy: -122.120 Base-Backbone interact. energy: -0.389 local terms energy: -128.865666 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -34.906 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: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -447.857898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.857898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.631917 (E_RNA) where: Base-Base interactions energy: -327.361 where: short stacking energy: -121.895 Base-Backbone interact. energy: 1.124 local terms energy: -123.394507 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -574.447520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.447520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.631071 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.002 local terms energy: -173.783855 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -53.049 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: 181 Temperature: 0.950000 Total energy: -560.901893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.901893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.304529 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.008 local terms energy: -157.993561 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -554.810101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.810101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.496480 (E_RNA) where: Base-Base interactions energy: -389.092 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.006 local terms energy: -166.398350 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -51.859 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: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -553.089208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.089208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.892865 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.445 local terms energy: -162.047968 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -546.186795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.186795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490345 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.002 local terms energy: -147.432747 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.664 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -532.887169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.887169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731129 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.007 local terms energy: -152.867659 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.389 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -479.400410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.400410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.493870 (E_RNA) where: Base-Base interactions energy: -348.018 where: short stacking energy: -125.281 Base-Backbone interact. energy: 3.274 local terms energy: -137.749542 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 3.093 (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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -501.317860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.317860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.101305 (E_RNA) where: Base-Base interactions energy: -357.409 where: short stacking energy: -134.803 Base-Backbone interact. energy: -0.230 local terms energy: -144.462196 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -43.573 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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -462.211926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.211926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.144708 (E_RNA) where: Base-Base interactions energy: -339.503 where: short stacking energy: -121.415 Base-Backbone interact. energy: 4.701 local terms energy: -129.342651 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -446.105766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.105766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.705039 (E_RNA) where: Base-Base interactions energy: -322.126 where: short stacking energy: -116.276 Base-Backbone interact. energy: 3.425 local terms energy: -129.004197 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -37.189 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -571.673983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.673983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.920139 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.003 local terms energy: -166.135544 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -561.238042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.238042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.493615 (E_RNA) where: Base-Base interactions energy: -400.725 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.021 local terms energy: -161.421459 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -552.478853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.478853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.011689 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.010 local terms energy: -157.004614 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.384 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: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -543.596816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.596816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072353 (E_RNA) where: Base-Base interactions energy: -399.345 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.001 local terms energy: -144.726152 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -48.795 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: 182 Temperature: 1.100000 Total energy: -542.807654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.807654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.671655 (E_RNA) where: Base-Base interactions energy: -391.802 where: short stacking energy: -150.859 Base-Backbone interact. energy: -0.002 local terms energy: -151.867661 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -528.133614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.133614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.702824 (E_RNA) where: Base-Base interactions energy: -368.026 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.001 local terms energy: -160.676011 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -501.070650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.070650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125182 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -139.182 Base-Backbone interact. energy: 3.169 local terms energy: -138.198509 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -471.988867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.988867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.607612 (E_RNA) where: Base-Base interactions energy: -347.196 where: short stacking energy: -129.466 Base-Backbone interact. energy: 1.820 local terms energy: -130.230904 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -442.571672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.571672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.626218 (E_RNA) where: Base-Base interactions energy: -322.678 where: short stacking energy: -114.413 Base-Backbone interact. energy: -0.229 local terms energy: -120.719678 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -444.054407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.054407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.904663 (E_RNA) where: Base-Base interactions energy: -326.606 where: short stacking energy: -112.481 Base-Backbone interact. energy: -1.232 local terms energy: -119.071565 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -576.480753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.480753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.650886 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.001 local terms energy: -161.198312 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -565.185477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.344517 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.015 local terms energy: -165.430719 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -556.482648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.482648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.753774 (E_RNA) where: Base-Base interactions energy: -400.405 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.003 local terms energy: -156.346509 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -51.581 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: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -548.397261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.397261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.524359 (E_RNA) where: Base-Base interactions energy: -394.832 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.127 local terms energy: -153.565722 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.825 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -541.767583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.767583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.953207 (E_RNA) where: Base-Base interactions energy: -397.388 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.002 local terms energy: -144.563027 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -48.806 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: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -503.744333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.744333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.184240 (E_RNA) where: Base-Base interactions energy: -371.947 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.181 local terms energy: -132.503789 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -527.394434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.394434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.688236 (E_RNA) where: Base-Base interactions energy: -382.325 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.041 local terms energy: -145.723101 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -451.181771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.181771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.605338 (E_RNA) where: Base-Base interactions energy: -320.874 where: short stacking energy: -111.088 Base-Backbone interact. energy: -0.614 local terms energy: -138.117787 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -454.964223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.964223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.997369 (E_RNA) where: Base-Base interactions energy: -317.540 where: short stacking energy: -113.999 Base-Backbone interact. energy: -1.307 local terms energy: -137.150085 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -446.091177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.091177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.447511 (E_RNA) where: Base-Base interactions energy: -313.819 where: short stacking energy: -109.270 Base-Backbone interact. energy: 0.178 local terms energy: -133.806677 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -570.548014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771376 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.001 local terms energy: -161.843928 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -52.050 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: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -563.449515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.239433 (E_RNA) where: Base-Base interactions energy: -414.406 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.001 local terms energy: -149.832513 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.023 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -554.503989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.503989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.865797 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.404 local terms energy: -148.994780 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.746 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -543.161465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.161465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.377251 (E_RNA) where: Base-Base interactions energy: -394.036 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.001 local terms energy: -149.340134 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -550.605370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.605370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.951471 (E_RNA) where: Base-Base interactions energy: -394.572 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.008 local terms energy: -156.969783 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -491.307661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.307661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.629855 (E_RNA) where: Base-Base interactions energy: -348.967 where: short stacking energy: -127.313 Base-Backbone interact. energy: 0.553 local terms energy: -146.182725 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -529.188943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.188943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.163518 (E_RNA) where: Base-Base interactions energy: -374.403 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.000 local terms energy: -155.759691 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -47.622 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: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -472.306737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.306737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.783483 (E_RNA) where: Base-Base interactions energy: -342.404 where: short stacking energy: -124.701 Base-Backbone interact. energy: 1.876 local terms energy: -135.255227 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -439.201725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.201725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.732657 (E_RNA) where: Base-Base interactions energy: -317.935 where: short stacking energy: -111.263 Base-Backbone interact. energy: 0.114 local terms energy: -123.911841 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -450.771353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.771353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.060498 (E_RNA) where: Base-Base interactions energy: -324.729 where: short stacking energy: -113.991 Base-Backbone interact. energy: 0.482 local terms energy: -129.813506 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -562.219471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.219471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294199 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.022 local terms energy: -161.279765 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.494 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: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -567.064550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.064550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247200 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.001 local terms energy: -160.795103 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -49.591 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -541.979500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.979500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.766083 (E_RNA) where: Base-Base interactions energy: -396.054 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.045 local terms energy: -146.666935 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -45.759 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: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -550.827540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.991013 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.070 local terms energy: -154.249719 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -535.685472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.685472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.138535 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.296 local terms energy: -152.559854 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -532.897495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.897495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215003 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.004 local terms energy: -149.849193 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -50.607 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -489.990637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.990637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.551489 (E_RNA) where: Base-Base interactions energy: -357.089 where: short stacking energy: -133.342 Base-Backbone interact. energy: -0.041 local terms energy: -134.421616 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -474.841141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.841141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.323665 (E_RNA) where: Base-Base interactions energy: -354.278 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.643 local terms energy: -123.403016 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -439.462972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.462972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.365563 (E_RNA) where: Base-Base interactions energy: -315.930 where: short stacking energy: -114.199 Base-Backbone interact. energy: -1.917 local terms energy: -128.321412 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -450.813642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.813642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.163601 (E_RNA) where: Base-Base interactions energy: -329.622 where: short stacking energy: -112.660 Base-Backbone interact. energy: -0.275 local terms energy: -123.265747 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -563.489928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.489928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.862156 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.003 local terms energy: -164.304344 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.428 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -556.482675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.482675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749024 (E_RNA) where: Base-Base interactions energy: -401.079 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.001 local terms energy: -155.864376 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -551.961507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.961507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.276163 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.073 local terms energy: -163.523786 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -550.515548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.515548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709527 (E_RNA) where: Base-Base interactions energy: -397.278 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.003 local terms energy: -154.573085 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -548.968087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.968087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.246170 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.001 local terms energy: -156.270162 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -52.087 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: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -529.830473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.830473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.894635 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.015 local terms energy: -156.797527 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -505.524677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.524677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.673558 (E_RNA) where: Base-Base interactions energy: -371.714 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.399 local terms energy: -134.560532 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -475.507156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.507156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.286573 (E_RNA) where: Base-Base interactions energy: -339.155 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.896 local terms energy: -140.236163 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -438.737318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.737318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.487807 (E_RNA) where: Base-Base interactions energy: -331.324 where: short stacking energy: -113.949 Base-Backbone interact. energy: -0.949 local terms energy: -107.214774 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -435.586603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.586603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.267784 (E_RNA) where: Base-Base interactions energy: -329.190 where: short stacking energy: -116.379 Base-Backbone interact. energy: 5.523 local terms energy: -125.433383 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -568.418020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.418020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346455 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.002 local terms energy: -170.752390 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -49.462 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: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -562.966701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.966701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052920 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.029 local terms energy: -164.722456 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -48.878 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -557.637777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.637777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.153384 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.122 local terms energy: -156.263174 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -555.493183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.493183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074329 (E_RNA) where: Base-Base interactions energy: -397.507 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.002 local terms energy: -158.565162 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.210 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: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -537.009874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.009874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.627276 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -146.269 Base-Backbone interact. energy: -0.150 local terms energy: -157.635428 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -50.093 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: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -481.084671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.084671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.645902 (E_RNA) where: Base-Base interactions energy: -362.911 where: short stacking energy: -130.905 Base-Backbone interact. energy: 3.174 local terms energy: -124.085096 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -526.655693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.655693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.820950 (E_RNA) where: Base-Base interactions energy: -377.014 where: short stacking energy: -138.302 Base-Backbone interact. energy: 0.599 local terms energy: -150.405390 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -49.549 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -461.673240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.673240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.959516 (E_RNA) where: Base-Base interactions energy: -331.380 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.237 local terms energy: -132.341596 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -459.758472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.758472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.211500 (E_RNA) where: Base-Base interactions energy: -338.685 where: short stacking energy: -119.024 Base-Backbone interact. energy: -0.118 local terms energy: -123.408310 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -426.030857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.030857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.379967 (E_RNA) where: Base-Base interactions energy: -311.176 where: short stacking energy: -107.322 Base-Backbone interact. energy: -0.233 local terms energy: -119.104796 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -573.242096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.242096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853529 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.361 local terms energy: -171.200523 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -49.301 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: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -561.118756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.118756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.496272 (E_RNA) where: Base-Base interactions energy: -399.733 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.001 local terms energy: -161.761921 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.992 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: 188 Temperature: 1.000000 Total energy: -551.785367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.785367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.787601 (E_RNA) where: Base-Base interactions energy: -386.941 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.001 local terms energy: -165.901661 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -556.475148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.475148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.957667 (E_RNA) where: Base-Base interactions energy: -389.592 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.163 local terms energy: -167.202813 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -542.310455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.310455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.258717 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.003 local terms energy: -159.793971 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -47.372 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: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -493.083952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.083952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.075211 (E_RNA) where: Base-Base interactions energy: -358.136 where: short stacking energy: -134.222 Base-Backbone interact. energy: -0.030 local terms energy: -136.847124 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -547.032379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.032379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.534549 (E_RNA) where: Base-Base interactions energy: -393.767 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.003 local terms energy: -153.764305 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -471.397207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.397207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.808760 (E_RNA) where: Base-Base interactions energy: -353.570 where: short stacking energy: -131.918 Base-Backbone interact. energy: 2.987 local terms energy: -123.225992 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -452.231959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.231959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.202108 (E_RNA) where: Base-Base interactions energy: -328.192 where: short stacking energy: -114.237 Base-Backbone interact. energy: -0.749 local terms energy: -126.260812 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -428.581168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.581168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.880306 (E_RNA) where: Base-Base interactions energy: -315.232 where: short stacking energy: -118.132 Base-Backbone interact. energy: 0.395 local terms energy: -118.885768 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -567.542137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.542137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.918063 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.001 local terms energy: -161.670619 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -558.840976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.840976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.086770 (E_RNA) where: Base-Base interactions energy: -398.222 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.000 local terms energy: -161.393138 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -567.236442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.236442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.372457 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.001 local terms energy: -167.109089 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -49.644 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: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -554.380513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.779461 (E_RNA) where: Base-Base interactions energy: -398.007 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.001 local terms energy: -156.771569 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -555.529132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.917502 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.001 local terms energy: -158.665589 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -542.596334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.054369 (E_RNA) where: Base-Base interactions energy: -387.080 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.052 local terms energy: -155.921754 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -47.311 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: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -480.275980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.275980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.923203 (E_RNA) where: Base-Base interactions energy: -352.949 where: short stacking energy: -135.846 Base-Backbone interact. energy: 1.417 local terms energy: -131.390812 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -469.130403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.130403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.590582 (E_RNA) where: Base-Base interactions energy: -352.862 where: short stacking energy: -129.219 Base-Backbone interact. energy: -0.494 local terms energy: -118.235109 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 2.460 (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: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -435.635863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.635863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.466168 (E_RNA) where: Base-Base interactions energy: -325.286 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.052 local terms energy: -112.128127 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -438.696720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.696720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.789252 (E_RNA) where: Base-Base interactions energy: -329.744 where: short stacking energy: -118.585 Base-Backbone interact. energy: 1.815 local terms energy: -112.911084 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -569.320084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.977023 (E_RNA) where: Base-Base interactions energy: -401.952 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.240 local terms energy: -169.347472 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -557.395264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.395264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.588737 (E_RNA) where: Base-Base interactions energy: -402.443 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.001 local terms energy: -155.144687 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -560.320335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.320335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.753480 (E_RNA) where: Base-Base interactions energy: -397.099 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.003 local terms energy: -163.651650 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.097 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -544.735380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.369973 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.006 local terms energy: -146.129955 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -46.704 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -547.611220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773481 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.018 local terms energy: -156.797078 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -549.672148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.672148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.017433 (E_RNA) where: Base-Base interactions energy: -392.061 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.001 local terms energy: -157.955708 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -49.533 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -474.898643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.898643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.734143 (E_RNA) where: Base-Base interactions energy: -337.152 where: short stacking energy: -121.763 Base-Backbone interact. energy: 4.706 local terms energy: -146.288290 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -481.751989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.751989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.664732 (E_RNA) where: Base-Base interactions energy: -347.886 where: short stacking energy: -121.257 Base-Backbone interact. energy: 2.986 local terms energy: -137.764299 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -453.602586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.602586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.011049 (E_RNA) where: Base-Base interactions energy: -325.583 where: short stacking energy: -115.149 Base-Backbone interact. energy: -0.008 local terms energy: -129.785862 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -438.641192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.641192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.457286 (E_RNA) where: Base-Base interactions energy: -323.125 where: short stacking energy: -122.533 Base-Backbone interact. energy: -0.505 local terms energy: -119.827477 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -579.517691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.884275 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.049 local terms energy: -166.266132 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -561.270172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.734870 (E_RNA) where: Base-Base interactions energy: -404.939 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.017 local terms energy: -156.778701 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -555.783434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.783434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.933066 (E_RNA) where: Base-Base interactions energy: -398.842 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.002 local terms energy: -157.088776 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -51.318 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: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -551.339182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.339182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894653 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.001 local terms energy: -155.627289 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -548.665846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.665846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.761993 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.590 local terms energy: -152.217193 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -49.570 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: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -535.075662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.075662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.508521 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -141.886 Base-Backbone interact. energy: -0.138 local terms energy: -151.484720 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -48.270 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: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -474.395714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.395714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.789140 (E_RNA) where: Base-Base interactions energy: -352.700 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.190 local terms energy: -123.903062 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -467.055261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.055261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.085281 (E_RNA) where: Base-Base interactions energy: -330.989 where: short stacking energy: -124.387 Base-Backbone interact. energy: 1.006 local terms energy: -138.102473 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -464.043136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.043136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.543608 (E_RNA) where: Base-Base interactions energy: -339.265 where: short stacking energy: -120.431 Base-Backbone interact. energy: -0.510 local terms energy: -125.769429 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -444.538950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.538950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.726831 (E_RNA) where: Base-Base interactions energy: -320.599 where: short stacking energy: -100.622 Base-Backbone interact. energy: 4.873 local terms energy: -132.000835 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -570.421907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.421907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543728 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.006 local terms energy: -165.881391 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -50.659 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: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -574.899853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.899853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123384 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.001 local terms energy: -165.957589 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.312 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -561.055587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.055587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.496467 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.289 local terms energy: -162.161550 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -48.769 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -550.673083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323154 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.211 local terms energy: -157.386427 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -49.712 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: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -550.668877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.668877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.280814 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -156.687 Base-Backbone interact. energy: -0.000 local terms energy: -149.425599 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -543.582129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.582129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.768881 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.001 local terms energy: -151.476364 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.648 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -485.056373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.056373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.223119 (E_RNA) where: Base-Base interactions energy: -364.257 where: short stacking energy: -132.710 Base-Backbone interact. energy: 0.397 local terms energy: -122.362519 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -447.933000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.933000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.288043 (E_RNA) where: Base-Base interactions energy: -317.146 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.344 local terms energy: -135.087242 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -454.884635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.884635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.681557 (E_RNA) where: Base-Base interactions energy: -324.575 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.075 local terms energy: -132.031754 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -419.806325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.806325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.324838 (E_RNA) where: Base-Base interactions energy: -324.714 where: short stacking energy: -126.576 Base-Backbone interact. energy: 1.472 local terms energy: -103.083071 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -573.458025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.142533 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.001 local terms energy: -166.261651 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -562.337074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.337074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533203 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.004 local terms energy: -155.114500 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -49.698 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -555.643980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.643980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.177928 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.004 local terms energy: -156.146446 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -553.486085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.048013 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.001 local terms energy: -153.972018 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -50.758 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -539.365731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.365731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.454672 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -146.458 Base-Backbone interact. energy: -0.003 local terms energy: -144.916342 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.662 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -550.351994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.351994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613635 (E_RNA) where: Base-Base interactions energy: -402.347 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.000 local terms energy: -148.266674 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.845 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: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -477.844085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.844085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.868197 (E_RNA) where: Base-Base interactions energy: -353.667 where: short stacking energy: -125.793 Base-Backbone interact. energy: 1.813 local terms energy: -130.013657 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -40.540 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: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -474.278173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.278173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.063439 (E_RNA) where: Base-Base interactions energy: -359.121 where: short stacking energy: -130.805 Base-Backbone interact. energy: -0.795 local terms energy: -115.147660 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -35.864 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: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -428.776397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.776397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.933724 (E_RNA) where: Base-Base interactions energy: -310.359 where: short stacking energy: -109.869 Base-Backbone interact. energy: -1.052 local terms energy: -123.304003 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -435.374679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.374679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.526538 (E_RNA) where: Base-Base interactions energy: -317.387 where: short stacking energy: -123.498 Base-Backbone interact. energy: 0.189 local terms energy: -123.328640 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -574.260133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.260133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.773692 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.000 local terms energy: -164.495117 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.597 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: 194 Temperature: 0.950000 Total energy: -564.289378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.289378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661136 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.002 local terms energy: -160.983060 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -51.971 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -549.511262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.511262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068672 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.003 local terms energy: -153.886620 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -50.468 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -545.608644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.608644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.744557 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.000 local terms energy: -146.052329 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -541.927955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.927955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.183544 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.001 local terms energy: -152.047808 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -50.108 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: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -559.236841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.236841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872605 (E_RNA) where: Base-Base interactions energy: -400.802 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.001 local terms energy: -159.069330 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -52.577 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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -488.369670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.369670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.275385 (E_RNA) where: Base-Base interactions energy: -346.359 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.099 local terms energy: -145.817836 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -464.126955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.126955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.245041 (E_RNA) where: Base-Base interactions energy: -335.350 where: short stacking energy: -120.287 Base-Backbone interact. energy: 0.317 local terms energy: -132.212625 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 3.118 (S_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: 194 Temperature: 1.300000 Total energy: -481.242409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.242409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.502365 (E_RNA) where: Base-Base interactions energy: -356.575 where: short stacking energy: -141.324 Base-Backbone interact. energy: -0.003 local terms energy: -128.923811 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 4.260 (S_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: 194 Temperature: 1.350000 Total energy: -442.131536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.131536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.850638 (E_RNA) where: Base-Base interactions energy: -313.854 where: short stacking energy: -124.075 Base-Backbone interact. energy: -0.169 local terms energy: -134.843705 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -571.532426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.532426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693741 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.008 local terms energy: -164.194871 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -51.774 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -561.561832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.872721 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.002 local terms energy: -151.532995 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -557.662627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.662627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180780 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.007 local terms energy: -161.649851 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -51.574 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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -534.130609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.344071 (E_RNA) where: Base-Base interactions energy: -389.169 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.579 local terms energy: -145.596643 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -47.916 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -541.369414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.369414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.101269 (E_RNA) where: Base-Base interactions energy: -389.613 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.028 local terms energy: -152.460332 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -540.140736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.140736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.451255 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.599 local terms energy: -155.423440 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -483.424477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.421063 (E_RNA) where: Base-Base interactions energy: -356.697 where: short stacking energy: -132.623 Base-Backbone interact. energy: 0.521 local terms energy: -128.245503 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -499.607822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.607822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.199929 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.010 local terms energy: -141.980682 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -46.882 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: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -449.592885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.592885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.788834 (E_RNA) where: Base-Base interactions energy: -323.935 where: short stacking energy: -111.533 Base-Backbone interact. energy: -0.282 local terms energy: -130.571160 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -36.516 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -425.189025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.189025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.845022 (E_RNA) where: Base-Base interactions energy: -318.725 where: short stacking energy: -115.027 Base-Backbone interact. energy: 1.836 local terms energy: -112.687363 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -575.742119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.039759 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.001 local terms energy: -171.487494 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -52.004 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -574.064480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.064480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.330446 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.000 local terms energy: -166.541861 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -555.991903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.991903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.293709 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.291 local terms energy: -156.752763 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -541.049503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.049503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.810197 (E_RNA) where: Base-Base interactions energy: -394.013 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.004 local terms energy: -147.793748 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.490 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -550.086409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.086409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.570658 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.367 local terms energy: -163.506791 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -537.796048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.796048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.534000 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.001 local terms energy: -157.344681 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -531.236606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.236606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.144621 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -146.478 Base-Backbone interact. energy: -0.006 local terms energy: -147.182922 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -462.961440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.961440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.511402 (E_RNA) where: Base-Base interactions energy: -344.654 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.684 local terms energy: -121.173315 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -445.801843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.801843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.004137 (E_RNA) where: Base-Base interactions energy: -321.183 where: short stacking energy: -114.584 Base-Backbone interact. energy: -1.285 local terms energy: -125.536073 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -457.550275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.550275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.957988 (E_RNA) where: Base-Base interactions energy: -332.567 where: short stacking energy: -127.220 Base-Backbone interact. energy: -0.003 local terms energy: -128.081765 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -574.990434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307363 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.004 local terms energy: -164.507932 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -565.391722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.391722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.458301 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.002 local terms energy: -161.747046 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -555.928851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015219 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.293 local terms energy: -160.541263 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -49.032 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -534.656655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.656655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.269819 (E_RNA) where: Base-Base interactions energy: -391.802 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.024 local terms energy: -143.443229 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -538.192733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.547835 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.001 local terms energy: -145.562489 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -47.031 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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -539.586154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.586154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.381877 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.001 local terms energy: -152.950157 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -531.114478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.114478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.032016 (E_RNA) where: Base-Base interactions energy: -379.425 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.005 local terms energy: -152.601894 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -463.800516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.800516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.341777 (E_RNA) where: Base-Base interactions energy: -338.681 where: short stacking energy: -126.824 Base-Backbone interact. energy: -1.387 local terms energy: -126.273824 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -456.303085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.303085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.696370 (E_RNA) where: Base-Base interactions energy: -341.070 where: short stacking energy: -117.781 Base-Backbone interact. energy: -0.952 local terms energy: -115.673799 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -36.400 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: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -478.512169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.512169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.707449 (E_RNA) where: Base-Base interactions energy: -356.827 where: short stacking energy: -128.020 Base-Backbone interact. energy: -0.219 local terms energy: -123.661525 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -571.121317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.121317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483853 (E_RNA) where: Base-Base interactions energy: -404.310 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.009 local terms energy: -167.164825 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.268 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -557.081774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.081774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.443101 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -152.768 Base-Backbone interact. energy: -0.042 local terms energy: -156.123369 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -557.611264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.611264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711478 (E_RNA) where: Base-Base interactions energy: -397.206 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.017 local terms energy: -160.488333 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.900 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: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -539.341168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.341168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803383 (E_RNA) where: Base-Base interactions energy: -395.891 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.058 local terms energy: -143.854612 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -552.565796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.565796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847215 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.001 local terms energy: -157.999140 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.937 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -534.758109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.758109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.142523 (E_RNA) where: Base-Base interactions energy: -394.784 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.001 local terms energy: -140.357708 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.635 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: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -534.839636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.839636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.030220 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.030 local terms energy: -150.801029 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -459.797662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.797662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.675738 (E_RNA) where: Base-Base interactions energy: -341.943 where: short stacking energy: -123.920 Base-Backbone interact. energy: -0.184 local terms energy: -119.548249 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -493.194441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.194441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.894069 (E_RNA) where: Base-Base interactions energy: -375.303 where: short stacking energy: -135.073 Base-Backbone interact. energy: -0.028 local terms energy: -120.076230 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -460.487423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.487423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.374953 (E_RNA) where: Base-Base interactions energy: -336.281 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.865 local terms energy: -126.228477 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -10.806 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -566.429661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.429661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.763656 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.002 local terms energy: -164.252365 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -570.373478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619303 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.001 local terms energy: -166.843442 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -51.628 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: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -550.873933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.873933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.754921 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.044 local terms energy: -161.590366 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -46.970 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: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -558.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.605192 (E_RNA) where: Base-Base interactions energy: -398.890 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.042 local terms energy: -160.441639 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -534.285202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.285202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.712838 (E_RNA) where: Base-Base interactions energy: -389.198 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.002 local terms energy: -145.676220 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -537.405659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.405659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.004960 (E_RNA) where: Base-Base interactions energy: -391.303 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.009 local terms energy: -148.156603 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -522.403572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.403572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.893727 (E_RNA) where: Base-Base interactions energy: -381.130 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.086 local terms energy: -141.677242 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -49.858 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: 199 Temperature: 1.250000 Total energy: -498.951613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.951613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.793570 (E_RNA) where: Base-Base interactions energy: -367.972 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.008 local terms energy: -132.813748 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -46.895 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -435.101837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.101837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.687785 (E_RNA) where: Base-Base interactions energy: -306.220 where: short stacking energy: -105.662 Base-Backbone interact. energy: -0.685 local terms energy: -132.782993 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -451.386107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.386107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.839939 (E_RNA) where: Base-Base interactions energy: -326.369 where: short stacking energy: -110.178 Base-Backbone interact. energy: -0.281 local terms energy: -127.189600 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -565.471261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.471261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610012 (E_RNA) where: Base-Base interactions energy: -406.632 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.002 local terms energy: -158.975720 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -560.533217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.533217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.842907 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.002 local terms energy: -159.878299 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.978 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: 200 Temperature: 1.000000 Total energy: -558.559798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.559798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951693 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.007 local terms energy: -147.377867 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.024 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: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -551.858625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.858625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367298 (E_RNA) where: Base-Base interactions energy: -394.052 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.576 local terms energy: -158.723447 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -542.879805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029671 (E_RNA) where: Base-Base interactions energy: -385.039 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.292 local terms energy: -157.910776 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -517.273682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.273682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.700281 (E_RNA) where: Base-Base interactions energy: -373.221 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.020 local terms energy: -145.765359 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -524.699113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.699113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.931276 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.291 local terms energy: -145.891225 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -47.853 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -509.747334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.747334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.085356 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.156 local terms energy: -139.750034 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -474.437581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.437581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.076449 (E_RNA) where: Base-Base interactions energy: -346.383 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.338 local terms energy: -129.354713 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -455.429385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.429385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.180230 (E_RNA) where: Base-Base interactions energy: -335.998 where: short stacking energy: -120.157 Base-Backbone interact. energy: 0.525 local terms energy: -122.707223 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -568.547133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879207 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.002 local terms energy: -159.825937 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -569.322528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306330 (E_RNA) where: Base-Base interactions energy: -403.100 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.243 local terms energy: -166.963310 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -554.505050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.505050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767713 (E_RNA) where: Base-Base interactions energy: -397.862 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.002 local terms energy: -158.368495 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -546.362576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.362576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.606759 (E_RNA) where: Base-Base interactions energy: -396.020 where: short stacking energy: -148.886 Base-Backbone interact. energy: -0.002 local terms energy: -150.584422 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -51.447 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -548.494523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.494523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.865662 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.001 local terms energy: -153.034657 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -519.476852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.476852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.326931 (E_RNA) where: Base-Base interactions energy: -388.036 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.398 local terms energy: -131.892795 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -529.622855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.622855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.970660 (E_RNA) where: Base-Base interactions energy: -391.820 where: short stacking energy: -141.347 Base-Backbone interact. energy: -0.003 local terms energy: -138.192222 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -461.550301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.550301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.150285 (E_RNA) where: Base-Base interactions energy: -337.667 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.255 local terms energy: -128.228346 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -498.599578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.599578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.475427 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -131.748 Base-Backbone interact. energy: -0.003 local terms energy: -140.703755 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -44.982 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -448.367988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.367988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.281322 (E_RNA) where: Base-Base interactions energy: -328.775 where: short stacking energy: -109.383 Base-Backbone interact. energy: -0.289 local terms energy: -120.216689 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -566.397382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.543818 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.001 local terms energy: -157.766778 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.070 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -561.325928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.325928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.290848 (E_RNA) where: Base-Base interactions energy: -392.951 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.117 local terms energy: -169.222753 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -560.291126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.291126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951690 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.001 local terms energy: -161.749741 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -48.990 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -542.544343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.026869 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -147.957 Base-Backbone interact. energy: -0.016 local terms energy: -148.015350 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -529.684901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.684901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.473467 (E_RNA) where: Base-Base interactions energy: -384.983 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.003 local terms energy: -145.486863 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -537.359330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.359330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.062922 (E_RNA) where: Base-Base interactions energy: -398.319 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.001 local terms energy: -141.927133 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -513.321541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.321541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.796920 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.001 local terms energy: -145.430871 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.226 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -457.903118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.903118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.043042 (E_RNA) where: Base-Base interactions energy: -336.647 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.819 local terms energy: -121.576146 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -33.499 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -443.926985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.926985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.849336 (E_RNA) where: Base-Base interactions energy: -319.949 where: short stacking energy: -116.981 Base-Backbone interact. energy: 1.886 local terms energy: -131.786089 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -502.421633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.421633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.974977 (E_RNA) where: Base-Base interactions energy: -368.744 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.009 local terms energy: -135.858929 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -565.593218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.593218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.009070 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.084 local terms energy: -163.829302 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -563.896599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.896599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.410882 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.010 local terms energy: -160.816286 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.118 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -551.841006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.450159 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.010 local terms energy: -156.363534 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -49.154 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: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -550.717272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.717272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.951941 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.159 local terms energy: -150.216987 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -47.130 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -532.187380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.187380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.713603 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.007 local terms energy: -141.653941 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -46.820 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -553.968443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.968443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.217622 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.001 local terms energy: -158.063105 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -51.708 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: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -511.867492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.867492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.009014 (E_RNA) where: Base-Base interactions energy: -374.668 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.001 local terms energy: -137.495781 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -451.931625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.931625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.046010 (E_RNA) where: Base-Base interactions energy: -328.301 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.350 local terms energy: -126.394859 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -464.519060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.519060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.708041 (E_RNA) where: Base-Base interactions energy: -344.617 where: short stacking energy: -121.900 Base-Backbone interact. energy: 0.418 local terms energy: -123.508492 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -494.875407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.875407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.445479 (E_RNA) where: Base-Base interactions energy: -370.715 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.003 local terms energy: -124.880822 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -560.733928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.733928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046471 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.002 local terms energy: -153.992366 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -48.837 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -564.029544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.541386 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -157.430 Base-Backbone interact. energy: 1.185 local terms energy: -162.386165 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.664 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -558.622437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.911298 (E_RNA) where: Base-Base interactions energy: -395.837 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.002 local terms energy: -163.963956 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -551.319593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.319593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.008894 (E_RNA) where: Base-Base interactions energy: -393.227 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.001 local terms energy: -158.781376 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.791 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -537.972453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.972453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.916632 (E_RNA) where: Base-Base interactions energy: -383.493 where: short stacking energy: -145.291 Base-Backbone interact. energy: -0.051 local terms energy: -155.372566 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.287 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -530.813091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.813091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.086621 (E_RNA) where: Base-Base interactions energy: -383.598 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.002 local terms energy: -147.487166 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.813 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: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -512.928469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.500640 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.010 local terms energy: -134.737926 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -47.915 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: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -456.532922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.532922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.099129 (E_RNA) where: Base-Base interactions energy: -328.378 where: short stacking energy: -120.215 Base-Backbone interact. energy: 0.439 local terms energy: -130.159962 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -489.476480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.476480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.024114 (E_RNA) where: Base-Base interactions energy: -365.643 where: short stacking energy: -137.591 Base-Backbone interact. energy: -0.009 local terms energy: -125.153926 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -461.870037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.870037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.789007 (E_RNA) where: Base-Base interactions energy: -341.512 where: short stacking energy: -127.425 Base-Backbone interact. energy: 1.672 local terms energy: -127.948589 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -36.911 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -574.506425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.506425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666483 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.000 local terms energy: -165.317488 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.839 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: 205 Temperature: 0.950000 Total energy: -561.315722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375849 (E_RNA) where: Base-Base interactions energy: -407.663 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.005 local terms energy: -153.814666 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -568.194061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398563 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.014 local terms energy: -170.943049 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -536.782580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.782580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.306218 (E_RNA) where: Base-Base interactions energy: -388.533 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.065 local terms energy: -148.725817 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -539.223436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.223436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.804188 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.054 local terms energy: -148.046654 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -49.330 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: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -535.712937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.712937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.175484 (E_RNA) where: Base-Base interactions energy: -394.261 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.003 local terms energy: -141.911258 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -509.878080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.878080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.595979 (E_RNA) where: Base-Base interactions energy: -371.971 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.021 local terms energy: -139.325553 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -506.063328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.063328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.360683 (E_RNA) where: Base-Base interactions energy: -358.157 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.937 local terms energy: -147.784959 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -448.643391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.643391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.466798 (E_RNA) where: Base-Base interactions energy: -324.519 where: short stacking energy: -120.642 Base-Backbone interact. energy: -0.626 local terms energy: -127.322187 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -456.366158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.366158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.815028 (E_RNA) where: Base-Base interactions energy: -344.486 where: short stacking energy: -124.029 Base-Backbone interact. energy: 2.593 local terms energy: -117.921631 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -569.084699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.084699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.312629 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.001 local terms energy: -162.668149 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.463 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -561.432990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323545 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.289 local terms energy: -163.712988 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -541.885581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.885581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.328639 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.082 local terms energy: -145.306018 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -562.589312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172862 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.014 local terms energy: -162.376796 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -50.717 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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -536.220385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.220385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.117307 (E_RNA) where: Base-Base interactions energy: -381.666 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.003 local terms energy: -155.448168 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -537.663361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.663361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.419229 (E_RNA) where: Base-Base interactions energy: -381.135 where: short stacking energy: -144.076 Base-Backbone interact. energy: -0.039 local terms energy: -157.244745 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.013 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -525.764214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.764214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.485857 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.244 local terms energy: -144.515362 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -500.323221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.323221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.894699 (E_RNA) where: Base-Base interactions energy: -368.681 where: short stacking energy: -143.161 Base-Backbone interact. energy: -0.006 local terms energy: -132.207244 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -472.485087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.485087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.799106 (E_RNA) where: Base-Base interactions energy: -348.550 where: short stacking energy: -130.127 Base-Backbone interact. energy: 3.109 local terms energy: -130.357583 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -412.721399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.721399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.328312 (E_RNA) where: Base-Base interactions energy: -313.342 where: short stacking energy: -101.781 Base-Backbone interact. energy: 2.821 local terms energy: -106.807761 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 4.607 (S_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: 207 Temperature: 0.900000 Total energy: -570.555913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.026466 (E_RNA) where: Base-Base interactions energy: -402.031 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.000 local terms energy: -168.995576 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.750 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -565.061743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.061743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159461 (E_RNA) where: Base-Base interactions energy: -406.914 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.171 local terms energy: -158.074990 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -543.608628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.608628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.808810 (E_RNA) where: Base-Base interactions energy: -397.446 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.004 local terms energy: -146.362339 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -554.741129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.741129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572339 (E_RNA) where: Base-Base interactions energy: -394.037 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.173 local terms energy: -161.362692 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -51.433 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -538.366269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.366269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715270 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.003 local terms energy: -152.261326 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -540.096416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.096416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556173 (E_RNA) where: Base-Base interactions energy: -387.270 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.166 local terms energy: -153.120587 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.294 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -536.081310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.081310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.633013 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.002 local terms energy: -148.096489 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -473.019068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.019068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.112674 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -131.842 Base-Backbone interact. energy: 0.736 local terms energy: -116.153894 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 4.094 (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: 207 Temperature: 1.300000 Total energy: -500.666708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.666708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.882368 (E_RNA) where: Base-Base interactions energy: -385.645 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.161 local terms energy: -115.076224 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -45.532 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: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -389.025691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.025691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.236462 (E_RNA) where: Base-Base interactions energy: -284.009 where: short stacking energy: -102.030 Base-Backbone interact. energy: -0.215 local terms energy: -113.012187 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -579.345675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767818 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.008 local terms energy: -173.370372 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -568.775028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.775028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.229990 (E_RNA) where: Base-Base interactions energy: -403.355 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.279 local terms energy: -165.595809 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -52.670 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: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -541.822834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.822834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.137811 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.007 local terms energy: -155.383636 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -545.173290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.173290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.443140 (E_RNA) where: Base-Base interactions energy: -388.997 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.003 local terms energy: -157.443008 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.549 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -533.829467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.829467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.213464 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.013 local terms energy: -145.649883 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.017 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -526.962027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.962027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.255062 (E_RNA) where: Base-Base interactions energy: -376.069 where: short stacking energy: -132.701 Base-Backbone interact. energy: -0.002 local terms energy: -151.184364 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -47.448 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -525.986856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.986856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.691734 (E_RNA) where: Base-Base interactions energy: -378.744 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.164 local terms energy: -147.784154 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -46.888 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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -467.164643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.164643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.939593 (E_RNA) where: Base-Base interactions energy: -332.371 where: short stacking energy: -119.441 Base-Backbone interact. energy: 0.161 local terms energy: -138.729595 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -498.926766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.926766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.819426 (E_RNA) where: Base-Base interactions energy: -372.390 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.346 local terms energy: -127.083228 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -377.872110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.872110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.148069 (E_RNA) where: Base-Base interactions energy: -275.227 where: short stacking energy: -116.310 Base-Backbone interact. energy: 1.253 local terms energy: -112.173478 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -561.717598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.893706 (E_RNA) where: Base-Base interactions energy: -396.888 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.002 local terms energy: -165.004152 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -46.989 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -551.350445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.472068 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.186 local terms energy: -155.295985 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -556.468641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.468641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046370 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.001 local terms energy: -168.886847 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.898 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -551.180447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.429310 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.002 local terms energy: -153.589538 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -545.356944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.356944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678296 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.003 local terms energy: -147.486878 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -530.979473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.979473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621647 (E_RNA) where: Base-Base interactions energy: -392.634 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.010 local terms energy: -138.977876 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -526.729915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.729915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.069699 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.002 local terms energy: -142.254867 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -45.965 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: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -505.388079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.388079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.772107 (E_RNA) where: Base-Base interactions energy: -367.132 where: short stacking energy: -139.316 Base-Backbone interact. energy: -0.091 local terms energy: -138.549002 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -47.008 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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -471.314102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.314102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.521057 (E_RNA) where: Base-Base interactions energy: -351.030 where: short stacking energy: -116.042 Base-Backbone interact. energy: 3.199 local terms energy: -124.690245 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -378.988859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.988859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.949095 (E_RNA) where: Base-Base interactions energy: -280.840 where: short stacking energy: -115.245 Base-Backbone interact. energy: -0.463 local terms energy: -108.645459 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -555.876397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.876397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.492650 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.257 local terms energy: -157.567102 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -45.925 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -561.779451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.779451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.996685 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.001 local terms energy: -159.003554 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.681 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: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -552.674504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.674504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.090744 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.001 local terms energy: -160.920788 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -50.135 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -555.047348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.206891 (E_RNA) where: Base-Base interactions energy: -395.140 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.001 local terms energy: -160.066222 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.282 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -541.830516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.830516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.247041 (E_RNA) where: Base-Base interactions energy: -394.662 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.001 local terms energy: -147.584143 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.606 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: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -543.097694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.097694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.507123 (E_RNA) where: Base-Base interactions energy: -389.949 where: short stacking energy: -138.751 Base-Backbone interact. energy: -0.001 local terms energy: -153.557514 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -51.768 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -508.829824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.829824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.484689 (E_RNA) where: Base-Base interactions energy: -377.566 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.001 local terms energy: -131.918026 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -46.729 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: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -513.556812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.556812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.220155 (E_RNA) where: Base-Base interactions energy: -380.453 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.851 local terms energy: -132.916110 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -426.574691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.574691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.914824 (E_RNA) where: Base-Base interactions energy: -299.473 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.051 local terms energy: -132.391394 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -460.069678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.069678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.325137 (E_RNA) where: Base-Base interactions energy: -328.359 where: short stacking energy: -117.259 Base-Backbone interact. energy: 0.547 local terms energy: -137.512986 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 5.255 (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: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -555.274051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.274051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481350 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.003 local terms energy: -158.093302 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -560.150401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664111 (E_RNA) where: Base-Base interactions energy: -395.099 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.003 local terms energy: -165.562462 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -50.164 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -558.585178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.585178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.734843 (E_RNA) where: Base-Base interactions energy: -397.124 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.002 local terms energy: -161.609131 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.106 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: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -550.976799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.976799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.284029 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -144.418 Base-Backbone interact. energy: -0.001 local terms energy: -152.462504 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -547.525750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.525750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.931896 (E_RNA) where: Base-Base interactions energy: -399.629 where: short stacking energy: -147.218 Base-Backbone interact. energy: -0.005 local terms energy: -148.298562 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.722 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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -533.069206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.069206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.338445 (E_RNA) where: Base-Base interactions energy: -394.936 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.002 local terms energy: -138.400049 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -49.743 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -518.492360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.492360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.165378 (E_RNA) where: Base-Base interactions energy: -380.098 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.009 local terms energy: -139.058883 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -511.270585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.270585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.944893 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.094 local terms energy: -134.214125 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -417.867121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.867121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.040033 (E_RNA) where: Base-Base interactions energy: -294.878 where: short stacking energy: -111.105 Base-Backbone interact. energy: -0.341 local terms energy: -131.909724 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -463.262843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.262843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.833500 (E_RNA) where: Base-Base interactions energy: -332.390 where: short stacking energy: -117.714 Base-Backbone interact. energy: -0.530 local terms energy: -134.912973 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -571.274840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.951244 (E_RNA) where: Base-Base interactions energy: -407.284 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.330 local terms energy: -164.337687 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.638 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: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -544.074421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.074421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.366826 (E_RNA) where: Base-Base interactions energy: -392.878 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.005 local terms energy: -151.484318 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -555.405618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.405618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555651 (E_RNA) where: Base-Base interactions energy: -404.775 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.001 local terms energy: -150.779312 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -46.944 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -556.235173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.235173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642438 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.043 local terms energy: -158.850871 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -46.292 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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -549.934445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.528064 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.001 local terms energy: -155.469443 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -534.661438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.661438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.908335 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.017 local terms energy: -152.407981 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -520.626476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.626476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.553925 (E_RNA) where: Base-Base interactions energy: -375.066 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.582 local terms energy: -146.905156 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -47.069 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: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -505.108436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.108436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.246648 (E_RNA) where: Base-Base interactions energy: -364.808 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.009 local terms energy: -141.429863 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -454.080978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.080978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.503135 (E_RNA) where: Base-Base interactions energy: -338.353 where: short stacking energy: -125.427 Base-Backbone interact. energy: 1.448 local terms energy: -120.598145 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -35.020 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: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -417.642115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.642115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.342127 (E_RNA) where: Base-Base interactions energy: -302.979 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.464 local terms energy: -118.899311 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -564.857381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.061063 (E_RNA) where: Base-Base interactions energy: -411.074 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.001 local terms energy: -153.986156 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -559.078283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.144034 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.348 local terms energy: -150.699863 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -563.074787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.074787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.481566 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.001 local terms energy: -155.458224 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -558.742707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.742707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093248 (E_RNA) where: Base-Base interactions energy: -403.509 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.002 local terms energy: -155.582439 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -48.976 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -547.426492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.426492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.836705 (E_RNA) where: Base-Base interactions energy: -396.813 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.000 local terms energy: -151.022912 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.508 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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -529.410445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.410445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.327594 (E_RNA) where: Base-Base interactions energy: -384.290 where: short stacking energy: -145.192 Base-Backbone interact. energy: 2.950 local terms energy: -148.987672 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -521.152908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.152908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.716422 (E_RNA) where: Base-Base interactions energy: -380.918 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.037 local terms energy: -141.025884 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -524.275988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.275988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.786296 (E_RNA) where: Base-Base interactions energy: -383.671 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.028 local terms energy: -141.087387 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -49.395 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: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -457.942685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.942685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.991761 (E_RNA) where: Base-Base interactions energy: -340.871 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.977 local terms energy: -124.144274 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -406.951436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.951436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.852228 (E_RNA) where: Base-Base interactions energy: -293.319 where: short stacking energy: -116.886 Base-Backbone interact. energy: -0.096 local terms energy: -122.436914 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -563.245051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.245051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278350 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.001 local terms energy: -154.620733 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -563.079624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.079624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.550888 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.009 local terms energy: -160.640756 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -52.004 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: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -560.382603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.382603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.452905 (E_RNA) where: Base-Base interactions energy: -400.038 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.003 local terms energy: -160.412007 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -546.780426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.780426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.400878 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.001 local terms energy: -155.839204 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -545.461496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.787416 (E_RNA) where: Base-Base interactions energy: -393.541 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.004 local terms energy: -152.243104 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -48.371 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: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -531.798394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.798394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.347276 (E_RNA) where: Base-Base interactions energy: -382.108 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.601 local terms energy: -149.638190 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -522.247333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.247333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.976104 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.281 local terms energy: -141.968913 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -527.998247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.998247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.036264 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.169 local terms energy: -150.419027 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -460.226734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.226734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.208976 (E_RNA) where: Base-Base interactions energy: -336.726 where: short stacking energy: -114.576 Base-Backbone interact. energy: -0.914 local terms energy: -123.568106 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -36.240 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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -410.249123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.249123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.314018 (E_RNA) where: Base-Base interactions energy: -304.049 where: short stacking energy: -111.812 Base-Backbone interact. energy: -0.204 local terms energy: -110.061023 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -567.474780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.474780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670195 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.001 local terms energy: -163.054528 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -563.619487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.619487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984958 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.001 local terms energy: -166.413437 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -554.608741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.621330 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.000 local terms energy: -158.491428 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -49.653 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: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -554.055547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.055547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.718995 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.122 local terms energy: -158.015418 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -49.838 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -541.507539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.507539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.232585 (E_RNA) where: Base-Base interactions energy: -395.850 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.001 local terms energy: -147.132622 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -534.588771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.588771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.939334 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.124 local terms energy: -148.664115 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -527.703635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.703635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.125686 (E_RNA) where: Base-Base interactions energy: -376.325 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.009 local terms energy: -151.791751 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -47.114 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: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -531.013286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.013286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.727488 (E_RNA) where: Base-Base interactions energy: -381.703 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.005 local terms energy: -150.277294 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -452.846448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.846448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.529902 (E_RNA) where: Base-Base interactions energy: -326.628 where: short stacking energy: -118.074 Base-Backbone interact. energy: 0.527 local terms energy: -128.428131 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -34.966 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -465.418336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.418336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.931472 (E_RNA) where: Base-Base interactions energy: -340.351 where: short stacking energy: -119.176 Base-Backbone interact. energy: -0.002 local terms energy: -125.578082 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -572.076634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.076634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221292 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.123 local terms energy: -157.529232 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -46.848 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -556.833185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.833185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629589 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.006 local terms energy: -156.995282 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -552.674979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.674979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.909393 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.632 local terms energy: -148.568482 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -51.979 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: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -553.392953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111374 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.000 local terms energy: -159.919533 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -51.992 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: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -541.154093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.154093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.413628 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.002 local terms energy: -150.485603 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -48.498 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -541.618262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.618262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.790228 (E_RNA) where: Base-Base interactions energy: -393.974 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.003 local terms energy: -148.501618 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -536.736187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.736187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.087738 (E_RNA) where: Base-Base interactions energy: -385.675 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.022 local terms energy: -151.390751 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -47.962 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -504.709946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.709946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.072587 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.015 local terms energy: -132.012279 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -477.674975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.674975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.908753 (E_RNA) where: Base-Base interactions energy: -353.620 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.017 local terms energy: -125.344911 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -454.140177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.140177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.257895 (E_RNA) where: Base-Base interactions energy: -329.317 where: short stacking energy: -118.231 Base-Backbone interact. energy: -0.652 local terms energy: -125.288638 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -569.861465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.861465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.113796 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.001 local terms energy: -168.347973 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -572.854656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.854656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.876669 (E_RNA) where: Base-Base interactions energy: -411.352 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.001 local terms energy: -162.709477 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -551.512092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.512092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.717905 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.001 local terms energy: -151.333125 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.206 (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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -563.447084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.447084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596466 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.001 local terms energy: -156.574486 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -533.701224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.701224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331466 (E_RNA) where: Base-Base interactions energy: -389.004 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.006 local terms energy: -145.321205 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -42.884 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: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -537.234147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.234147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.778301 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -154.391 Base-Backbone interact. energy: 0.993 local terms energy: -143.322116 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -535.065345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.065345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.700370 (E_RNA) where: Base-Base interactions energy: -384.138 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.002 local terms energy: -152.250303 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -512.726102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.726102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.946880 (E_RNA) where: Base-Base interactions energy: -370.526 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.306 local terms energy: -143.924748 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -499.817384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.817384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.699618 (E_RNA) where: Base-Base interactions energy: -370.605 where: short stacking energy: -138.072 Base-Backbone interact. energy: -0.013 local terms energy: -130.082143 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -414.514456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.514456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.073150 (E_RNA) where: Base-Base interactions energy: -315.290 where: short stacking energy: -113.811 Base-Backbone interact. energy: 3.460 local terms energy: -109.243369 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -565.864363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.864363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064747 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -152.801 Base-Backbone interact. energy: -0.122 local terms energy: -158.005820 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -564.985314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.154220 (E_RNA) where: Base-Base interactions energy: -401.572 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.239 local terms energy: -163.343163 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -49.824 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -550.848307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.848307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.964980 (E_RNA) where: Base-Base interactions energy: -397.919 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.050 local terms energy: -152.995967 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.639 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: 218 Temperature: 1.050000 Total energy: -550.612448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.612448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.986928 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.001 local terms energy: -152.093494 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -555.430723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.430723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.865642 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.001 local terms energy: -152.501299 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -51.166 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: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -522.662616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.662616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.520519 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.016 local terms energy: -139.800998 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -529.309902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.309902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.900539 (E_RNA) where: Base-Base interactions energy: -383.530 where: short stacking energy: -143.856 Base-Backbone interact. energy: 0.263 local terms energy: -146.632618 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -48.513 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: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -514.197226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.197226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.464666 (E_RNA) where: Base-Base interactions energy: -392.646 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.003 local terms energy: -121.815678 where: bonds (distance) C4'-P energy: -5.401 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -47.261 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -459.979508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.979508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.967113 (E_RNA) where: Base-Base interactions energy: -340.107 where: short stacking energy: -116.985 Base-Backbone interact. energy: -0.417 local terms energy: -122.442745 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -486.689405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.689405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.970817 (E_RNA) where: Base-Base interactions energy: -347.762 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.008 local terms energy: -140.200800 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -571.642464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.642464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.106142 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.292 local terms energy: -163.021870 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -571.723386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.723386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.550246 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.002 local terms energy: -165.547099 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -51.525 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: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -556.995324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217936 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.002 local terms energy: -147.767352 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -49.404 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -558.563272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.563272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.014607 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.615 local terms energy: -159.204612 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.967 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -542.648835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.648835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.014558 (E_RNA) where: Base-Base interactions energy: -390.312 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.006 local terms energy: -152.696662 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -541.034529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.034529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.134585 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.026 local terms energy: -151.910998 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -50.299 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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -496.161421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.161421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.926626 (E_RNA) where: Base-Base interactions energy: -355.716 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.019 local terms energy: -141.190941 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -42.320 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: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -520.104468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.104468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.558644 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.007 local terms energy: -142.384646 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -435.211902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.211902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.121217 (E_RNA) where: Base-Base interactions energy: -309.428 where: short stacking energy: -104.215 Base-Backbone interact. energy: 0.657 local terms energy: -128.349888 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -488.466200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.466200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.649024 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -139.169 Base-Backbone interact. energy: -0.001 local terms energy: -128.505436 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -580.839643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.839643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.922436 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.000 local terms energy: -168.126122 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -564.642291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.923351 (E_RNA) where: Base-Base interactions energy: -400.904 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.173 local terms energy: -163.846235 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.342 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -564.493141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.493141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007613 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.001 local terms energy: -160.961203 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -48.897 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -553.264478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.527027 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.001 local terms energy: -156.231671 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -540.045974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531040 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.135 local terms energy: -157.197702 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -544.927826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.362700 (E_RNA) where: Base-Base interactions energy: -392.638 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.010 local terms energy: -152.714056 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -530.359606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.359606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.469795 (E_RNA) where: Base-Base interactions energy: -386.310 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.000 local terms energy: -145.120378 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -496.386678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.386678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.993892 (E_RNA) where: Base-Base interactions energy: -352.859 where: short stacking energy: -135.557 Base-Backbone interact. energy: -0.002 local terms energy: -144.133466 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -44.847 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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -503.303963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.303963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.456491 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -136.805 Base-Backbone interact. energy: -0.578 local terms energy: -131.470231 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -452.738147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.738147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.357982 (E_RNA) where: Base-Base interactions energy: -335.444 where: short stacking energy: -116.336 Base-Backbone interact. energy: 1.215 local terms energy: -125.129164 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -576.363697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.363697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.540392 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.000 local terms energy: -177.476672 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -564.002139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.002139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147784 (E_RNA) where: Base-Base interactions energy: -399.093 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.001 local terms energy: -165.054145 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.642 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -554.488364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.488364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.854074 (E_RNA) where: Base-Base interactions energy: -400.450 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.008 local terms energy: -154.395977 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.165 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -551.314826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.977693 (E_RNA) where: Base-Base interactions energy: -387.777 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.011 local terms energy: -164.189388 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.789 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -532.196394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.196394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.968313 (E_RNA) where: Base-Base interactions energy: -385.487 where: short stacking energy: -145.971 Base-Backbone interact. energy: 2.176 local terms energy: -149.656442 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -530.623683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.623683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.242072 (E_RNA) where: Base-Base interactions energy: -388.398 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.004 local terms energy: -142.839289 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -47.777 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: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -543.717773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.717773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.336337 (E_RNA) where: Base-Base interactions energy: -389.689 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.023 local terms energy: -154.624687 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -513.919636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.919636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.468762 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.037 local terms energy: -138.302054 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -47.447 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -494.020176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.020176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.127016 (E_RNA) where: Base-Base interactions energy: -360.434 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.012 local terms energy: -134.681200 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -450.373739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.373739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.046457 (E_RNA) where: Base-Base interactions energy: -339.974 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.200 local terms energy: -114.872529 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -575.697412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.697412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978323 (E_RNA) where: Base-Base interactions energy: -410.994 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.239 local terms energy: -164.870446 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -574.188917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.188917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396850 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.240 local terms energy: -162.489786 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -557.954279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.124036 (E_RNA) where: Base-Base interactions energy: -408.313 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.003 local terms energy: -149.808046 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.290 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: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -552.772626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.772626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.999397 (E_RNA) where: Base-Base interactions energy: -387.497 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.005 local terms energy: -165.497534 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -51.670 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: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -539.150772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.150772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.637363 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.003 local terms energy: -146.742128 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -47.086 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -530.370450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.370450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.152845 (E_RNA) where: Base-Base interactions energy: -384.245 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.319 local terms energy: -146.588715 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -51.095 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: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -535.363271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.363271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.391545 (E_RNA) where: Base-Base interactions energy: -381.178 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.001 local terms energy: -155.483041 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -536.830159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.830159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.082060 (E_RNA) where: Base-Base interactions energy: -378.119 where: short stacking energy: -144.321 Base-Backbone interact. energy: -0.002 local terms energy: -159.302131 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -443.132644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.132644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.602424 (E_RNA) where: Base-Base interactions energy: -330.648 where: short stacking energy: -125.584 Base-Backbone interact. energy: 0.093 local terms energy: -116.047428 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -37.716 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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -486.030722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.703453 (E_RNA) where: Base-Base interactions energy: -358.355 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.001 local terms energy: -128.347488 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -572.677824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.924657 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -154.480 Base-Backbone interact. energy: -0.000 local terms energy: -170.281934 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -556.662277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.662277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.040141 (E_RNA) where: Base-Base interactions energy: -395.490 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.004 local terms energy: -161.545909 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -555.694247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.694247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.977907 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.001 local terms energy: -155.566507 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -538.042659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.042659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.366594 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.000 local terms energy: -143.255724 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -47.531 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -551.496160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.496160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007093 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -150.174 Base-Backbone interact. energy: -0.036 local terms energy: -160.842532 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.237 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: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -540.830288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.830288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.290807 (E_RNA) where: Base-Base interactions energy: -386.308 where: short stacking energy: -143.491 Base-Backbone interact. energy: -0.061 local terms energy: -154.921637 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.104 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: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -521.714899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.714899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.008966 (E_RNA) where: Base-Base interactions energy: -376.378 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.002 local terms energy: -145.762047 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -529.573257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.573257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.964377 (E_RNA) where: Base-Base interactions energy: -391.363 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.123 local terms energy: -141.771882 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -474.337928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.337928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.655571 (E_RNA) where: Base-Base interactions energy: -352.685 where: short stacking energy: -125.245 Base-Backbone interact. energy: 1.875 local terms energy: -125.845476 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -38.695 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: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -509.582906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.582906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.349233 (E_RNA) where: Base-Base interactions energy: -370.364 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.000 local terms energy: -139.985270 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.995 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -577.469415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.712689 (E_RNA) where: Base-Base interactions energy: -406.671 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.280 local terms energy: -170.761031 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -51.032 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -559.030464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.030464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.970999 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.486 local terms energy: -160.284884 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -555.341543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.341543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738647 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.002 local terms energy: -155.744419 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.982 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -536.466796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.466796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962608 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.280 local terms energy: -145.579670 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -48.107 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: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -546.326606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.326606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.655781 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.002 local terms energy: -159.462096 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -532.348715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.348715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.553116 (E_RNA) where: Base-Base interactions energy: -387.401 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.004 local terms energy: -148.900788 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.753 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -533.116343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.116343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.779594 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.157 local terms energy: -143.260980 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -529.893899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.893899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.719885 (E_RNA) where: Base-Base interactions energy: -378.382 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.044 local terms energy: -152.293748 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -47.738 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -503.128117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.128117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.292793 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.003 local terms energy: -116.423211 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -46.039 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -437.477751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.477751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.686384 (E_RNA) where: Base-Base interactions energy: -324.227 where: short stacking energy: -118.913 Base-Backbone interact. energy: -0.144 local terms energy: -116.315496 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -570.202174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530635 (E_RNA) where: Base-Base interactions energy: -405.572 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.000 local terms energy: -164.958069 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -50.827 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -564.473468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.473468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.553475 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.001 local terms energy: -157.242410 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.970 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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -545.686955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.686955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490943 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.003 local terms energy: -148.208536 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -546.290972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.290972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.713596 (E_RNA) where: Base-Base interactions energy: -387.411 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.005 local terms energy: -159.297880 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -48.075 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: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -556.256648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.256648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.476928 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.122 local terms energy: -152.570058 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.606 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: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -540.126161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.478056 (E_RNA) where: Base-Base interactions energy: -392.561 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.256 local terms energy: -147.852164 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -532.104133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.104133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.369084 (E_RNA) where: Base-Base interactions energy: -380.335 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.008 local terms energy: -153.025736 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -526.276867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.276867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.839991 (E_RNA) where: Base-Base interactions energy: -382.470 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.001 local terms energy: -144.369787 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -514.948781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.948781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.261076 (E_RNA) where: Base-Base interactions energy: -375.325 where: short stacking energy: -143.898 Base-Backbone interact. energy: -0.028 local terms energy: -139.908740 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -51.355 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: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -471.221851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.221851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.280144 (E_RNA) where: Base-Base interactions energy: -347.387 where: short stacking energy: -130.168 Base-Backbone interact. energy: -1.814 local terms energy: -124.079904 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -41.172 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -567.440592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.440592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.097690 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.003 local terms energy: -160.022099 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -19.217 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -563.427485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.724739 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.003 local terms energy: -160.456430 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -51.452 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -559.401152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.401152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.618628 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.003 local terms energy: -156.153358 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -543.152597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.152597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.331185 (E_RNA) where: Base-Base interactions energy: -394.773 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.283 local terms energy: -148.274948 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -48.440 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: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -535.121170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.121170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.490809 (E_RNA) where: Base-Base interactions energy: -389.147 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.045 local terms energy: -146.298736 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -48.648 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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -527.559013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.559013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.113547 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -150.249 Base-Backbone interact. energy: 0.479 local terms energy: -137.239060 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -522.288942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.288942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.110171 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.002 local terms energy: -146.572831 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -46.219 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: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -506.845889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.343308 (E_RNA) where: Base-Base interactions energy: -362.807 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.001 local terms energy: -144.535832 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -46.629 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -521.557307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.557307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.070601 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.001 local terms energy: -134.415433 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -450.948103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.948103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.133236 (E_RNA) where: Base-Base interactions energy: -317.327 where: short stacking energy: -110.253 Base-Backbone interact. energy: -0.396 local terms energy: -137.409638 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -565.025261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.025261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402196 (E_RNA) where: Base-Base interactions energy: -409.357 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.005 local terms energy: -156.040121 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -46.473 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -567.898599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989939 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.587 local terms energy: -163.515121 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -50.056 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: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -563.661444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.661444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.964698 (E_RNA) where: Base-Base interactions energy: -404.696 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.003 local terms energy: -159.265950 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -541.509079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.509079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.921479 (E_RNA) where: Base-Base interactions energy: -390.636 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.002 local terms energy: -151.283270 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -539.799511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.799511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.139790 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.002 local terms energy: -150.633843 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.846 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -536.484193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.484193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.101593 (E_RNA) where: Base-Base interactions energy: -387.286 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.004 local terms energy: -149.955394 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -530.347340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.347340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.789403 (E_RNA) where: Base-Base interactions energy: -383.870 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.066 local terms energy: -146.853719 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.553 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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -524.498831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.498831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.553475 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.002 local terms energy: -134.982155 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -502.002461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.002461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.442390 (E_RNA) where: Base-Base interactions energy: -370.517 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.112 local terms energy: -131.813734 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -46.687 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: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -456.247212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.247212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.364751 (E_RNA) where: Base-Base interactions energy: -325.065 where: short stacking energy: -122.312 Base-Backbone interact. energy: 1.279 local terms energy: -133.578859 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -566.527536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.527536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.962323 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.002 local terms energy: -165.469369 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.885 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: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -563.560160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.560160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723502 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.006 local terms energy: -160.880975 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -570.264525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.264525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.525429 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.156 local terms energy: -167.212222 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -549.388061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.388061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.535923 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.159 local terms energy: -145.849427 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.255 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -545.584146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.449156 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.005 local terms energy: -157.639244 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.859 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -538.382255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.382255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.725345 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.005 local terms energy: -150.995562 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -49.247 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: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -522.245513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.245513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.845872 (E_RNA) where: Base-Base interactions energy: -391.400 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.003 local terms energy: -131.847905 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -529.687309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.627998 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.016 local terms energy: -161.577809 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -496.220922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.220922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.805364 (E_RNA) where: Base-Base interactions energy: -356.562 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.002 local terms energy: -141.241549 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -457.021427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.021427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.471794 (E_RNA) where: Base-Base interactions energy: -329.416 where: short stacking energy: -120.149 Base-Backbone interact. energy: 1.407 local terms energy: -134.463296 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -580.257857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270459 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.001 local terms energy: -168.218449 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -561.173320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.173320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610209 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.001 local terms energy: -154.309228 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -556.453992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.453992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935661 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.003 local terms energy: -161.281498 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -51.653 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -542.941706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.941706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.520975 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.003 local terms energy: -145.098233 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -545.613418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.613418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.778099 (E_RNA) where: Base-Base interactions energy: -391.504 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.004 local terms energy: -154.270675 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.631 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -532.695784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.695784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.110195 (E_RNA) where: Base-Base interactions energy: -395.916 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.002 local terms energy: -137.192597 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -47.595 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -528.987130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.987130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.548521 (E_RNA) where: Base-Base interactions energy: -377.185 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.003 local terms energy: -152.360416 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.495 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -526.572991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.572991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.237369 (E_RNA) where: Base-Base interactions energy: -381.562 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.015 local terms energy: -145.660496 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -489.187825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.187825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.167583 (E_RNA) where: Base-Base interactions energy: -361.787 where: short stacking energy: -127.669 Base-Backbone interact. energy: -0.179 local terms energy: -128.202376 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -447.870976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.870976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.479859 (E_RNA) where: Base-Base interactions energy: -325.012 where: short stacking energy: -111.913 Base-Backbone interact. energy: 1.274 local terms energy: -128.742694 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -580.696237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.696237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.852828 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.001 local terms energy: -173.089125 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -50.671 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: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -565.374856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.374856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.669785 (E_RNA) where: Base-Base interactions energy: -403.769 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.001 local terms energy: -161.898937 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.007 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -563.564084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.564084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033946 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.002 local terms energy: -165.149049 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -51.475 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -551.097091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.097091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.234996 (E_RNA) where: Base-Base interactions energy: -399.115 where: short stacking energy: -149.975 Base-Backbone interact. energy: 0.301 local terms energy: -152.421544 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -50.335 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -538.146592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.146592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404685 (E_RNA) where: Base-Base interactions energy: -392.188 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.078 local terms energy: -146.138231 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.685 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: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -531.453285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.453285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.278957 (E_RNA) where: Base-Base interactions energy: -387.560 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.020 local terms energy: -144.699118 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -48.080 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: 230 Temperature: 1.200000 Total energy: -519.278089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.278089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.874970 (E_RNA) where: Base-Base interactions energy: -377.679 where: short stacking energy: -147.061 Base-Backbone interact. energy: -0.199 local terms energy: -141.997100 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.948 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -530.921926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.921926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.180387 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.002 local terms energy: -146.926250 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -50.233 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -466.522871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.522871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.233653 (E_RNA) where: Base-Base interactions energy: -344.634 where: short stacking energy: -124.155 Base-Backbone interact. energy: 2.754 local terms energy: -127.353833 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -472.444371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.444371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.124514 (E_RNA) where: Base-Base interactions energy: -342.052 where: short stacking energy: -122.355 Base-Backbone interact. energy: -0.000 local terms energy: -133.072528 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -571.683917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.683917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907114 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.000 local terms energy: -160.273031 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.011 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -568.921959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.045641 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.004 local terms energy: -159.540249 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.262 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -557.371062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.727264 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.290 local terms energy: -151.102177 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -548.889204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.889204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.209494 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.004 local terms energy: -157.450673 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -50.437 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -537.767090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.767090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.333238 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -144.141 Base-Backbone interact. energy: -0.189 local terms energy: -150.297318 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -47.305 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: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -542.823427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.823427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.128610 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.240 local terms energy: -151.256347 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -50.745 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: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -523.716265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.089871 (E_RNA) where: Base-Base interactions energy: -374.218 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.168 local terms energy: -149.703801 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -46.855 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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -524.200361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.200361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441806 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -141.964 Base-Backbone interact. energy: -0.304 local terms energy: -147.637749 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 1.241 (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: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -476.730309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.730309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.355806 (E_RNA) where: Base-Base interactions energy: -345.674 where: short stacking energy: -129.971 Base-Backbone interact. energy: -1.161 local terms energy: -134.520744 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 4.625 (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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -468.403049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.403049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.634291 (E_RNA) where: Base-Base interactions energy: -330.807 where: short stacking energy: -121.704 Base-Backbone interact. energy: -0.028 local terms energy: -139.799772 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -567.916212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.916212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602827 (E_RNA) where: Base-Base interactions energy: -401.023 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.005 local terms energy: -167.574877 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.498 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: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -565.229611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.229611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754363 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.002 local terms energy: -161.321103 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -50.490 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -560.478671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.478671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339721 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.002 local terms energy: -162.537888 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -558.072002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.264260 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.002 local terms energy: -162.256828 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -547.719248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.719248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.546186 (E_RNA) where: Base-Base interactions energy: -388.410 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.001 local terms energy: -160.134906 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -550.238896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.238896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.595932 (E_RNA) where: Base-Base interactions energy: -396.170 where: short stacking energy: -155.898 Base-Backbone interact. energy: 1.220 local terms energy: -156.707350 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -530.264666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.264666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.638648 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -145.794 Base-Backbone interact. energy: 1.340 local terms energy: -142.274133 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -46.682 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -540.694643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.694643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.924083 (E_RNA) where: Base-Base interactions energy: -377.512 where: short stacking energy: -143.904 Base-Backbone interact. energy: -0.613 local terms energy: -163.799667 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -51.437 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: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -468.752902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.752902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.811140 (E_RNA) where: Base-Base interactions energy: -336.913 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.638 local terms energy: -132.260657 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -41.549 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -448.612492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.612492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.469090 (E_RNA) where: Base-Base interactions energy: -343.850 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.345 local terms energy: -109.274003 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -575.373462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964150 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.094 local terms energy: -165.834029 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.193 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: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -564.845561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.845561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.049525 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.000 local terms energy: -157.595439 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.292 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -564.187087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.187087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.667320 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.002 local terms energy: -155.954492 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.480 (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: 233 Temperature: 1.050000 Total energy: -550.980339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.980339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.569250 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -153.633 Base-Backbone interact. energy: 1.898 local terms energy: -161.753767 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -548.375279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.375279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.890445 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.002 local terms energy: -151.300884 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -47.972 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: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -528.661799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.661799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.252066 (E_RNA) where: Base-Base interactions energy: -384.250 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.005 local terms energy: -144.997145 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -47.244 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: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -530.367314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.367314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.518015 (E_RNA) where: Base-Base interactions energy: -392.778 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.420 local terms energy: -137.320028 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -45.639 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: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -532.304038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.304038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.522710 (E_RNA) where: Base-Base interactions energy: -383.579 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.289 local terms energy: -148.655048 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -444.790001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.790001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.440306 (E_RNA) where: Base-Base interactions energy: -332.119 where: short stacking energy: -116.096 Base-Backbone interact. energy: 0.750 local terms energy: -114.070935 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -33.377 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -471.225145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.225145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.711045 (E_RNA) where: Base-Base interactions energy: -350.194 where: short stacking energy: -121.822 Base-Backbone interact. energy: -0.741 local terms energy: -120.776281 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -38.767 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: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -571.973690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242367 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.003 local terms energy: -168.438893 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -52.226 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: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -567.959549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.959549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.437987 (E_RNA) where: Base-Base interactions energy: -406.388 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.001 local terms energy: -162.048897 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -48.284 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -551.323588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.877959 (E_RNA) where: Base-Base interactions energy: -394.291 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.002 local terms energy: -157.584971 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -546.395529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.395529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744257 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.008 local terms energy: -150.708418 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -544.452127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.906261 (E_RNA) where: Base-Base interactions energy: -398.906 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.075 local terms energy: -145.925434 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -49.870 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: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -535.344656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.344656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.973421 (E_RNA) where: Base-Base interactions energy: -380.389 where: short stacking energy: -145.384 Base-Backbone interact. energy: -0.001 local terms energy: -155.582935 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -51.461 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: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -528.662416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.662416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.622502 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.002 local terms energy: -149.073031 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -48.146 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -527.153115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.153115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.616557 (E_RNA) where: Base-Base interactions energy: -378.876 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.002 local terms energy: -148.738567 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -49.092 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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -470.215469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.215469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.360084 (E_RNA) where: Base-Base interactions energy: -342.301 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.089 local terms energy: -129.970133 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -33.551 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -426.479511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.479511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.331189 (E_RNA) where: Base-Base interactions energy: -317.148 where: short stacking energy: -109.271 Base-Backbone interact. energy: 0.423 local terms energy: -111.606235 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -569.409066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.560552 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.001 local terms energy: -162.130356 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -559.530643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.530643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.011584 (E_RNA) where: Base-Base interactions energy: -397.694 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.239 local terms energy: -162.078333 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -48.558 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: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -557.656568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.656568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.924660 (E_RNA) where: Base-Base interactions energy: -406.692 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.001 local terms energy: -151.231375 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -48.337 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: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -548.150852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.150852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.628178 (E_RNA) where: Base-Base interactions energy: -396.014 where: short stacking energy: -149.127 Base-Backbone interact. energy: -0.280 local terms energy: -152.334263 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -539.762364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.762364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.267968 (E_RNA) where: Base-Base interactions energy: -401.154 where: short stacking energy: -152.542 Base-Backbone interact. energy: 0.467 local terms energy: -139.581505 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -537.294424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.294424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.549798 (E_RNA) where: Base-Base interactions energy: -396.799 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.003 local terms energy: -140.747094 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -48.115 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -531.510689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.510689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.971852 (E_RNA) where: Base-Base interactions energy: -388.555 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.001 local terms energy: -143.415150 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -50.494 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: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -524.731520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.731520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.179554 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -143.163 Base-Backbone interact. energy: -0.009 local terms energy: -143.377036 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -46.643 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: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -464.553025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.553025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.850904 (E_RNA) where: Base-Base interactions energy: -344.427 where: short stacking energy: -120.831 Base-Backbone interact. energy: -1.280 local terms energy: -120.143281 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -447.872880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.872880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.187735 (E_RNA) where: Base-Base interactions energy: -327.992 where: short stacking energy: -116.838 Base-Backbone interact. energy: 1.340 local terms energy: -122.535922 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -570.877202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.165189 (E_RNA) where: Base-Base interactions energy: -414.762 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.446 local terms energy: -155.957382 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.611 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -557.741514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.741514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.091679 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.023 local terms energy: -154.596334 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.873 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: 236 Temperature: 1.000000 Total energy: -551.538980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188910 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.010 local terms energy: -157.672000 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.467 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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -557.469637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.469637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706332 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.001 local terms energy: -157.156564 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.480 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -538.351761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.351761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715163 (E_RNA) where: Base-Base interactions energy: -391.249 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.007 local terms energy: -148.096191 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -533.533916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.533916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.430119 (E_RNA) where: Base-Base interactions energy: -381.475 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.025 local terms energy: -152.930974 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -520.248122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.248122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.923173 (E_RNA) where: Base-Base interactions energy: -386.724 where: short stacking energy: -147.073 Base-Backbone interact. energy: 0.187 local terms energy: -134.398032 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -529.821068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.821068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.405600 (E_RNA) where: Base-Base interactions energy: -382.072 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.222 local terms energy: -148.111458 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.374 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -461.212481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.212481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.444296 (E_RNA) where: Base-Base interactions energy: -326.517 where: short stacking energy: -116.073 Base-Backbone interact. energy: -0.047 local terms energy: -137.879572 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -452.872797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.872797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.314114 (E_RNA) where: Base-Base interactions energy: -323.821 where: short stacking energy: -115.281 Base-Backbone interact. energy: -0.522 local terms energy: -131.971701 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 3.441 (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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -579.178164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.275204 (E_RNA) where: Base-Base interactions energy: -409.776 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.002 local terms energy: -169.497623 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.914 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: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -560.897484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285512 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.000 local terms energy: -153.147381 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -48.581 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: 237 Temperature: 1.000000 Total energy: -562.217590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.217590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.478540 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.002 local terms energy: -157.816571 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -51.093 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: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -550.840673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.051076 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.005 local terms energy: -152.693582 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -540.767493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.767493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.054430 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.002 local terms energy: -147.942851 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -524.043369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.043369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.250873 (E_RNA) where: Base-Base interactions energy: -394.558 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.003 local terms energy: -129.689267 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -46.410 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -533.752159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.752159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.240194 (E_RNA) where: Base-Base interactions energy: -378.585 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.006 local terms energy: -155.649156 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -531.021172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.021172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.544710 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.002 local terms energy: -152.318703 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -51.615 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -455.336829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.336829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.274183 (E_RNA) where: Base-Base interactions energy: -332.923 where: short stacking energy: -109.396 Base-Backbone interact. energy: -0.004 local terms energy: -125.347719 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -453.427544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.427544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.725432 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -120.688 Base-Backbone interact. energy: 0.752 local terms energy: -116.578696 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -570.354599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.354599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581158 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.122 local terms energy: -165.797721 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.163 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -562.469877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.469877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693764 (E_RNA) where: Base-Base interactions energy: -402.947 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.041 local terms energy: -159.706074 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -49.434 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -559.317970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.883261 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.001 local terms energy: -156.346429 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -550.275555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.275555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611656 (E_RNA) where: Base-Base interactions energy: -400.951 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.003 local terms energy: -149.658402 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -49.064 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -538.677456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.677456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.901970 (E_RNA) where: Base-Base interactions energy: -399.197 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.001 local terms energy: -139.703850 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -531.696624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.696624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.562782 (E_RNA) where: Base-Base interactions energy: -377.058 where: short stacking energy: -142.213 Base-Backbone interact. energy: -0.006 local terms energy: -155.498930 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -533.459775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.459775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.853307 (E_RNA) where: Base-Base interactions energy: -393.445 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.003 local terms energy: -140.405618 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -45.775 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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -524.472487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.472487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.063027 (E_RNA) where: Base-Base interactions energy: -371.034 where: short stacking energy: -143.548 Base-Backbone interact. energy: -0.055 local terms energy: -154.105175 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -452.994206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.994206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.032667 (E_RNA) where: Base-Base interactions energy: -337.838 where: short stacking energy: -114.017 Base-Backbone interact. energy: 1.708 local terms energy: -118.903064 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -456.722373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.722373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.761572 (E_RNA) where: Base-Base interactions energy: -333.061 where: short stacking energy: -127.409 Base-Backbone interact. energy: 0.337 local terms energy: -127.037338 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -41.042 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -587.633365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.633365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906283 (E_RNA) where: Base-Base interactions energy: -414.947 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.238 local terms energy: -172.721185 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -51.860 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -565.116486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.116486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.367871 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.004 local terms energy: -154.959966 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.010 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: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -544.414487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.414487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.778903 (E_RNA) where: Base-Base interactions energy: -403.001 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.003 local terms energy: -143.523477 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -562.340566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.785549 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.239 local terms energy: -160.011414 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -539.389012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.389012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.961420 (E_RNA) where: Base-Base interactions energy: -383.729 where: short stacking energy: -142.728 Base-Backbone interact. energy: -0.281 local terms energy: -155.952173 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.353 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: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -540.941449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.941449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.823200 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -149.246 Base-Backbone interact. energy: -0.002 local terms energy: -158.636552 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -520.593191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.593191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.025606 (E_RNA) where: Base-Base interactions energy: -379.354 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.124 local terms energy: -141.721454 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.432 (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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -525.849409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.849409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.193224 (E_RNA) where: Base-Base interactions energy: -382.210 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.042 local terms energy: -143.941951 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -49.250 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -465.656782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.656782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.896237 (E_RNA) where: Base-Base interactions energy: -341.459 where: short stacking energy: -122.509 Base-Backbone interact. energy: -0.817 local terms energy: -124.619988 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -447.983523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.983523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.967882 (E_RNA) where: Base-Base interactions energy: -337.083 where: short stacking energy: -122.603 Base-Backbone interact. energy: -0.020 local terms energy: -114.864756 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -576.463572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221827 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.001 local terms energy: -174.855766 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -564.483650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.483650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.940805 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.001 local terms energy: -164.571637 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.203 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -547.415767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.415767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.637197 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.012 local terms energy: -155.103452 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -548.130895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.130895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.323028 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.006 local terms energy: -149.818213 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -549.104448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.104448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637812 (E_RNA) where: Base-Base interactions energy: -399.026 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.001 local terms energy: -150.611574 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -543.853697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.853697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116580 (E_RNA) where: Base-Base interactions energy: -388.185 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.002 local terms energy: -155.930367 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -542.758725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.758725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070065 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.001 local terms energy: -149.208630 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -51.049 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: 240 Temperature: 1.250000 Total energy: -523.236481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.236481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.318471 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.067 local terms energy: -139.754566 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -49.355 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -450.717239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.717239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.971299 (E_RNA) where: Base-Base interactions energy: -336.981 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.093 local terms energy: -118.897853 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -447.266572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.266572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.242747 (E_RNA) where: Base-Base interactions energy: -332.124 where: short stacking energy: -115.743 Base-Backbone interact. energy: -0.106 local terms energy: -118.012678 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -575.304574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.304574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459455 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.289 local terms energy: -167.921859 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -566.663527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.114361 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -157.010 Base-Backbone interact. energy: 0.462 local terms energy: -165.349019 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -52.530 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: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -556.589084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.589084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013670 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.004 local terms energy: -158.641287 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -554.466261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.466261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945314 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.019 local terms energy: -155.203930 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -547.282840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.282840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.695923 (E_RNA) where: Base-Base interactions energy: -390.862 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.168 local terms energy: -156.665284 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.934 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -539.702797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.702797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068966 (E_RNA) where: Base-Base interactions energy: -385.011 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.009 local terms energy: -155.048817 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -541.122998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.122998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.746316 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.002 local terms energy: -147.708810 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.623 (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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -519.728020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.172919 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.000 local terms energy: -150.116134 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -51.099 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: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -455.526963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.526963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.435785 (E_RNA) where: Base-Base interactions energy: -334.780 where: short stacking energy: -106.563 Base-Backbone interact. energy: 0.082 local terms energy: -122.738504 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -465.095705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.095705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.337474 (E_RNA) where: Base-Base interactions energy: -344.792 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.637 local terms energy: -123.907972 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -572.920583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.134693 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.156 local terms energy: -158.514542 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.556 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -565.413449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.413449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.483945 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.001 local terms energy: -155.391118 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -561.759803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524618 (E_RNA) where: Base-Base interactions energy: -400.162 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.006 local terms energy: -164.155708 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -539.796132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.796132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.835277 (E_RNA) where: Base-Base interactions energy: -386.190 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.002 local terms energy: -155.679606 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -542.975964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.975964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.556453 (E_RNA) where: Base-Base interactions energy: -387.446 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.003 local terms energy: -156.107385 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -534.078591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.078591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.573924 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.001 local terms energy: -151.580925 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.070 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -535.903168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.903168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.040727 (E_RNA) where: Base-Base interactions energy: -392.704 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.014 local terms energy: -143.322308 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -48.355 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -525.483106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.483106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.935735 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -145.239 Base-Backbone interact. energy: -0.159 local terms energy: -141.841933 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -469.418857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.418857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.643908 (E_RNA) where: Base-Base interactions energy: -345.578 where: short stacking energy: -125.512 Base-Backbone interact. energy: 0.659 local terms energy: -125.725226 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -468.025014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.025014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.120684 (E_RNA) where: Base-Base interactions energy: -340.148 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.007 local terms energy: -128.964913 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -574.500585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.500585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.975670 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.013 local terms energy: -168.035008 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -51.075 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -569.056632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.056632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.334643 (E_RNA) where: Base-Base interactions energy: -403.753 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.240 local terms energy: -166.660673 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -546.004080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.004080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.675891 (E_RNA) where: Base-Base interactions energy: -389.788 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.067 local terms energy: -157.333246 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -548.813442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.813442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737187 (E_RNA) where: Base-Base interactions energy: -393.292 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.000 local terms energy: -157.777768 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -541.992011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.992011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516589 (E_RNA) where: Base-Base interactions energy: -386.427 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.003 local terms energy: -156.087098 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.826 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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -521.847703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.847703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.860899 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.239 local terms energy: -142.298558 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -48.679 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -527.353016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.353016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.745815 (E_RNA) where: Base-Base interactions energy: -379.310 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.051 local terms energy: -148.384873 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.528 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -527.914073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.914073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.534750 (E_RNA) where: Base-Base interactions energy: -373.795 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.002 local terms energy: -154.737347 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -47.890 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: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -480.351434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.351434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.590450 (E_RNA) where: Base-Base interactions energy: -365.903 where: short stacking energy: -127.655 Base-Backbone interact. energy: -1.075 local terms energy: -117.611872 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -453.446651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.446651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.522361 (E_RNA) where: Base-Base interactions energy: -328.946 where: short stacking energy: -121.210 Base-Backbone interact. energy: -1.435 local terms energy: -125.738898 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -575.121512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465131 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.011 local terms energy: -168.236396 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -564.875714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.875714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.373184 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.001 local terms energy: -163.897939 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -560.882064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.882064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200052 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.004 local terms energy: -155.309863 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -539.532616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.532616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.096142 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.156 local terms energy: -150.599548 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -48.025 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -532.077622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.077622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.551046 (E_RNA) where: Base-Base interactions energy: -384.790 where: short stacking energy: -140.870 Base-Backbone interact. energy: -0.282 local terms energy: -147.479929 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -47.381 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: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -540.538003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.768598 (E_RNA) where: Base-Base interactions energy: -391.843 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.003 local terms energy: -148.923122 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -50.992 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: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -519.045114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.045114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408164 (E_RNA) where: Base-Base interactions energy: -370.303 where: short stacking energy: -137.717 Base-Backbone interact. energy: -0.011 local terms energy: -151.161450 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -511.044836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.044836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.860480 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.140 local terms energy: -143.357049 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -48.264 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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -466.859124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.859124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.703645 (E_RNA) where: Base-Base interactions energy: -339.150 where: short stacking energy: -124.557 Base-Backbone interact. energy: 0.134 local terms energy: -129.687793 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -39.226 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: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -451.374847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.374847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.859994 (E_RNA) where: Base-Base interactions energy: -332.262 where: short stacking energy: -120.452 Base-Backbone interact. energy: -1.491 local terms energy: -119.106570 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -571.208064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.516275 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.002 local terms energy: -174.247425 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -557.767257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.004146 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.003 local terms energy: -161.532572 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -552.665301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.665301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.329232 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.005 local terms energy: -152.862171 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -49.250 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: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -564.596177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.596177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836723 (E_RNA) where: Base-Base interactions energy: -405.601 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.001 local terms energy: -159.234623 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -51.955 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -546.311395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.311395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.003103 (E_RNA) where: Base-Base interactions energy: -400.671 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.003 local terms energy: -146.330001 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -535.296457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.296457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.668186 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.041 local terms energy: -148.381615 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.998 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -521.933882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.933882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.564191 (E_RNA) where: Base-Base interactions energy: -382.068 where: short stacking energy: -144.653 Base-Backbone interact. energy: 1.482 local terms energy: -141.978467 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -47.401 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -515.846797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.846797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.322121 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.004 local terms energy: -133.765694 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -447.811326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.811326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.077002 (E_RNA) where: Base-Base interactions energy: -329.219 where: short stacking energy: -119.903 Base-Backbone interact. energy: 1.731 local terms energy: -126.588967 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -470.320903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.320903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.685329 (E_RNA) where: Base-Base interactions energy: -350.692 where: short stacking energy: -122.390 Base-Backbone interact. energy: 3.653 local terms energy: -124.646288 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -566.618216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.618216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.962436 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.001 local terms energy: -164.724273 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.802 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -563.318246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.514284 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.001 local terms energy: -159.989291 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -559.138439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.138439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379683 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.169 local terms energy: -162.330162 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -49.859 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -544.067201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.393789 (E_RNA) where: Base-Base interactions energy: -389.871 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.001 local terms energy: -154.521733 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -538.692610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.692610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438527 (E_RNA) where: Base-Base interactions energy: -384.097 where: short stacking energy: -143.530 Base-Backbone interact. energy: -0.001 local terms energy: -155.340781 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -537.711825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.711825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.226699 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.131 local terms energy: -145.468056 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -50.745 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -522.303855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.303855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.270465 (E_RNA) where: Base-Base interactions energy: -389.999 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.240 local terms energy: -133.031237 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -515.466815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.466815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.014378 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -141.899 Base-Backbone interact. energy: -0.416 local terms energy: -138.440951 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -453.781888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.781888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.095770 (E_RNA) where: Base-Base interactions energy: -333.969 where: short stacking energy: -121.276 Base-Backbone interact. energy: 2.554 local terms energy: -124.681454 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -438.746223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.746223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.689283 (E_RNA) where: Base-Base interactions energy: -313.718 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.292 local terms energy: -128.679784 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 3.943 (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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -572.425513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.597759 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.001 local terms energy: -166.038312 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.032 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: 247 Temperature: 0.950000 Total energy: -564.428239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.821123 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.002 local terms energy: -155.602462 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -50.063 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: 247 Temperature: 1.000000 Total energy: -570.367654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492109 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.000 local terms energy: -163.698925 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.077 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -555.792552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.792552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.027523 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.281 local terms energy: -158.425180 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -49.131 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -543.077230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373515 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.009 local terms energy: -152.354308 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -50.556 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -533.934582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.934582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.658085 (E_RNA) where: Base-Base interactions energy: -386.806 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.002 local terms energy: -147.849440 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -49.089 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -533.541558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.541558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.600601 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.055 local terms energy: -155.415161 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -465.040688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.040688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.120716 (E_RNA) where: Base-Base interactions energy: -348.800 where: short stacking energy: -123.649 Base-Backbone interact. energy: -0.055 local terms energy: -120.266697 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -516.774218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.774218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.368052 (E_RNA) where: Base-Base interactions energy: -382.659 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.001 local terms energy: -134.845257 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -464.837857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.837857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.346834 (E_RNA) where: Base-Base interactions energy: -338.235 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.479 local terms energy: -128.632747 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -563.750566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.750566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.032804 (E_RNA) where: Base-Base interactions energy: -396.889 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.061 local terms energy: -167.082718 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.464 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -564.147537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062934 (E_RNA) where: Base-Base interactions energy: -403.151 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.001 local terms energy: -161.910932 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -557.343502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.343502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827324 (E_RNA) where: Base-Base interactions energy: -400.765 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.005 local terms energy: -157.057212 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -52.091 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -550.364021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.364021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.581237 (E_RNA) where: Base-Base interactions energy: -393.252 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.010 local terms energy: -157.319805 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -545.362559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.362559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886094 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.003 local terms energy: -150.761584 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -532.821390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.821390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.373405 (E_RNA) where: Base-Base interactions energy: -385.215 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.253 local terms energy: -147.905418 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -518.159628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.159628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.836247 (E_RNA) where: Base-Base interactions energy: -380.624 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.059 local terms energy: -138.153352 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -50.367 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: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -473.777612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.777612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.258308 (E_RNA) where: Base-Base interactions energy: -353.401 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.002 local terms energy: -123.964416 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -521.139948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.139948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.056106 (E_RNA) where: Base-Base interactions energy: -385.311 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.002 local terms energy: -136.743589 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -466.789582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.789582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.862399 (E_RNA) where: Base-Base interactions energy: -333.976 where: short stacking energy: -118.865 Base-Backbone interact. energy: -0.398 local terms energy: -134.488675 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -34.763 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -574.748066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819116 (E_RNA) where: Base-Base interactions energy: -406.469 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.001 local terms energy: -168.349605 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -563.725972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.725972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.832447 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.001 local terms energy: -155.419846 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.169 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: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -560.561175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614637 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.003 local terms energy: -165.528427 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -48.780 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: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -551.437212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.437212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.740778 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.002 local terms energy: -150.700910 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.585 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: 249 Temperature: 1.100000 Total energy: -543.093707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.408250 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.213 local terms energy: -154.947741 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.866 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: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -511.920300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.920300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.015648 (E_RNA) where: Base-Base interactions energy: -379.925 where: short stacking energy: -145.715 Base-Backbone interact. energy: 0.209 local terms energy: -132.416899 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -529.696687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.696687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.444953 (E_RNA) where: Base-Base interactions energy: -380.482 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.081 local terms energy: -149.881773 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.302 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -525.534657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.534657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.873332 (E_RNA) where: Base-Base interactions energy: -378.776 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.001 local terms energy: -147.311999 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -455.809362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.809362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.866542 (E_RNA) where: Base-Base interactions energy: -346.911 where: short stacking energy: -121.916 Base-Backbone interact. energy: -0.067 local terms energy: -110.888531 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -442.737235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.737235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.668478 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -123.313 Base-Backbone interact. energy: -0.889 local terms energy: -116.784740 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -563.973768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.973768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335910 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.001 local terms energy: -160.784854 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -49.207 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: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -558.281169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.281169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438070 (E_RNA) where: Base-Base interactions energy: -389.091 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.001 local terms energy: -169.346267 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -49.589 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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -563.247078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594397 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.125 local terms energy: -161.831243 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -555.014618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.480898 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.001 local terms energy: -155.242933 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -545.844628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.844628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.373288 (E_RNA) where: Base-Base interactions energy: -391.541 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.124 local terms energy: -154.708402 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.717 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -506.982414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.982414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624041 (E_RNA) where: Base-Base interactions energy: -363.658 where: short stacking energy: -130.916 Base-Backbone interact. energy: -0.127 local terms energy: -143.838577 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -526.476103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.476103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.082954 (E_RNA) where: Base-Base interactions energy: -384.712 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.004 local terms energy: -142.503332 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -527.947846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.947846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.109428 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -137.762 Base-Backbone interact. energy: -0.007 local terms energy: -144.514964 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -50.999 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -446.712579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.712579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.019857 (E_RNA) where: Base-Base interactions energy: -330.463 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.787 local terms energy: -120.770144 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -451.663069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.663069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.058379 (E_RNA) where: Base-Base interactions energy: -334.733 where: short stacking energy: -124.191 Base-Backbone interact. energy: 1.986 local terms energy: -122.311235 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 3.395 (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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -571.790516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.790516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.109120 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.001 local terms energy: -164.670464 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -48.799 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -575.069128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.069128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141545 (E_RNA) where: Base-Base interactions energy: -405.931 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.150 local terms energy: -169.059857 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -553.384989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.384989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.484637 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.002 local terms energy: -156.438118 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.468 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: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -549.437939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.860652 (E_RNA) where: Base-Base interactions energy: -402.822 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.024 local terms energy: -147.014318 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -49.541 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -537.967998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.967998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.279814 (E_RNA) where: Base-Base interactions energy: -397.329 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.250 local terms energy: -140.700496 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -47.858 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -531.662526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.662526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.967583 (E_RNA) where: Base-Base interactions energy: -385.853 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.002 local terms energy: -146.112488 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.002 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -502.160789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.160789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.365738 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.002 local terms energy: -131.513368 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -42.478 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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -525.051016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.051016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.031915 (E_RNA) where: Base-Base interactions energy: -386.044 where: short stacking energy: -147.558 Base-Backbone interact. energy: -0.003 local terms energy: -139.984678 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -447.329479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.329479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.802669 (E_RNA) where: Base-Base interactions energy: -331.042 where: short stacking energy: -113.425 Base-Backbone interact. energy: -0.934 local terms energy: -119.826948 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -33.092 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: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -443.494553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.494553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.128417 (E_RNA) where: Base-Base interactions energy: -332.540 where: short stacking energy: -116.692 Base-Backbone interact. energy: -0.218 local terms energy: -116.370025 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -567.094257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.094257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742125 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.123 local terms energy: -163.347204 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -50.965 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: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -561.408459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.408459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815300 (E_RNA) where: Base-Base interactions energy: -397.627 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.000 local terms energy: -164.188066 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.759 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: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -553.077610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.077610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.340052 (E_RNA) where: Base-Base interactions energy: -393.645 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.002 local terms energy: -159.692870 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.125 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: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -556.924257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585270 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.003 local terms energy: -164.465885 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -540.573159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.573159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579018 (E_RNA) where: Base-Base interactions energy: -398.074 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.013 local terms energy: -143.492638 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -544.146253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.146253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.695378 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -151.281 Base-Backbone interact. energy: 0.152 local terms energy: -150.561924 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -531.564040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.564040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.740432 (E_RNA) where: Base-Base interactions energy: -395.873 where: short stacking energy: -148.310 Base-Backbone interact. energy: -0.001 local terms energy: -135.866544 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -50.238 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: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -489.124257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.124257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.992186 (E_RNA) where: Base-Base interactions energy: -349.283 where: short stacking energy: -124.285 Base-Backbone interact. energy: -0.007 local terms energy: -140.809473 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -417.624851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.624851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.611627 (E_RNA) where: Base-Base interactions energy: -314.343 where: short stacking energy: -107.634 Base-Backbone interact. energy: -0.839 local terms energy: -107.429564 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -444.750067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.750067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.734932 (E_RNA) where: Base-Base interactions energy: -335.485 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.133 local terms energy: -112.116676 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -574.901717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.901717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304013 (E_RNA) where: Base-Base interactions energy: -413.181 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.279 local terms energy: -161.843815 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -51.401 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -563.942789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.942789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206254 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.000 local terms energy: -158.837361 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -50.276 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -557.085733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.085733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.267628 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.002 local terms energy: -157.977378 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -49.211 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -541.909517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.909517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.252971 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.012 local terms energy: -152.135588 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -50.793 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -542.705652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.705652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.914828 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.213 local terms energy: -145.941668 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -539.233546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.233546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.394474 (E_RNA) where: Base-Base interactions energy: -396.319 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.001 local terms energy: -144.848616 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -538.591325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.591325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.171882 (E_RNA) where: Base-Base interactions energy: -389.597 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.000 local terms energy: -149.575025 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.976 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: 253 Temperature: 1.250000 Total energy: -487.925377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.925377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.706650 (E_RNA) where: Base-Base interactions energy: -350.865 where: short stacking energy: -126.385 Base-Backbone interact. energy: -0.005 local terms energy: -137.837075 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -431.413343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.413343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.187975 (E_RNA) where: Base-Base interactions energy: -315.264 where: short stacking energy: -110.122 Base-Backbone interact. energy: -0.957 local terms energy: -123.967098 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -450.639196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.639196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.466155 (E_RNA) where: Base-Base interactions energy: -340.300 where: short stacking energy: -126.148 Base-Backbone interact. energy: 2.792 local terms energy: -114.958110 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -568.347071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.347071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.707736 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.000 local terms energy: -159.828277 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -47.452 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -564.478192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.478192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671919 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.001 local terms energy: -154.832887 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -50.246 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -561.067636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.067636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.511680 (E_RNA) where: Base-Base interactions energy: -398.501 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.001 local terms energy: -163.009551 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.587 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: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -550.899364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.899364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839012 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.042 local terms energy: -156.647460 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -546.190184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.190184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.737817 (E_RNA) where: Base-Base interactions energy: -388.833 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.002 local terms energy: -157.902641 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -543.357585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.357585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.082633 (E_RNA) where: Base-Base interactions energy: -393.468 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.006 local terms energy: -150.609457 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -531.922400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.922400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.322696 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.002 local terms energy: -135.050519 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -46.816 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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -485.189548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.189548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.220318 (E_RNA) where: Base-Base interactions energy: -349.329 where: short stacking energy: -125.686 Base-Backbone interact. energy: -0.797 local terms energy: -136.094238 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -44.383 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -466.886182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.886182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.534226 (E_RNA) where: Base-Base interactions energy: -345.693 where: short stacking energy: -124.680 Base-Backbone interact. energy: -0.132 local terms energy: -124.708777 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -40.809 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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -424.361975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.361975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.038615 (E_RNA) where: Base-Base interactions energy: -304.678 where: short stacking energy: -106.694 Base-Backbone interact. energy: -0.899 local terms energy: -122.462221 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -572.175931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.175931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.452740 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.000 local terms energy: -168.497345 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.143 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: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -568.024517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.024517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439886 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.002 local terms energy: -157.602054 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -51.579 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -551.495274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.495274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.189867 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.001 local terms energy: -159.332494 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -52.394 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -551.452749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.452749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.739221 (E_RNA) where: Base-Base interactions energy: -393.316 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.001 local terms energy: -159.742296 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -545.918539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.918539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.096475 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.006 local terms energy: -161.120631 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -539.713171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.713171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.195035 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.002 local terms energy: -156.446141 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -532.292172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.292172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.933716 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.002 local terms energy: -157.382127 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -456.140825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.140825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.395990 (E_RNA) where: Base-Base interactions energy: -339.759 where: short stacking energy: -105.456 Base-Backbone interact. energy: 0.813 local terms energy: -119.449808 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -501.833820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.833820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.550147 (E_RNA) where: Base-Base interactions energy: -365.212 where: short stacking energy: -136.015 Base-Backbone interact. energy: -0.047 local terms energy: -137.643731 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -421.084376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.084376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.011698 (E_RNA) where: Base-Base interactions energy: -311.593 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.153 local terms energy: -117.265212 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 7.927 (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: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -577.221943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.221943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.291520 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.004 local terms energy: -168.025604 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -563.335911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.335911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.861703 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.001 local terms energy: -165.453314 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -50.432 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -555.250271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.250271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.460139 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.001 local terms energy: -154.820857 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -570.078918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241448 (E_RNA) where: Base-Base interactions energy: -402.823 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.123 local terms energy: -167.296376 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.903 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: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -544.020847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.020847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.514277 (E_RNA) where: Base-Base interactions energy: -395.667 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.001 local terms energy: -148.847014 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.418 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -540.016308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.016308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.604077 (E_RNA) where: Base-Base interactions energy: -387.175 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.004 local terms energy: -153.424973 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.931 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: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -540.974970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.974970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.207670 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.001 local terms energy: -142.523957 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -49.297 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -447.620215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.620215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.357760 (E_RNA) where: Base-Base interactions energy: -332.802 where: short stacking energy: -121.255 Base-Backbone interact. energy: 0.140 local terms energy: -118.695746 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -487.478677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.478677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.772822 (E_RNA) where: Base-Base interactions energy: -361.856 where: short stacking energy: -135.631 Base-Backbone interact. energy: -0.007 local terms energy: -125.909589 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -46.786 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: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -379.326088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.326088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.110027 (E_RNA) where: Base-Base interactions energy: -271.718 where: short stacking energy: -107.200 Base-Backbone interact. energy: -1.832 local terms energy: -115.559847 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -571.466080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.466080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.985607 (E_RNA) where: Base-Base interactions energy: -400.622 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.005 local terms energy: -171.358042 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -51.629 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -573.524806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.524806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.773152 (E_RNA) where: Base-Base interactions energy: -411.209 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.003 local terms energy: -162.561141 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -52.117 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: 257 Temperature: 1.000000 Total energy: -561.911700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.911700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.166609 (E_RNA) where: Base-Base interactions energy: -402.210 where: short stacking energy: -151.263 Base-Backbone interact. energy: -0.011 local terms energy: -159.945177 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.019 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -551.501187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.501187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645007 (E_RNA) where: Base-Base interactions energy: -395.031 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.003 local terms energy: -156.610880 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -51.510 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -543.872216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.478784 (E_RNA) where: Base-Base interactions energy: -389.834 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.001 local terms energy: -154.643688 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.436 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -542.107004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.107004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.676787 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.170 local terms energy: -148.647178 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -527.731253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.731253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.035250 (E_RNA) where: Base-Base interactions energy: -393.899 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.001 local terms energy: -134.135012 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -503.093247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.093247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.898472 (E_RNA) where: Base-Base interactions energy: -378.087 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.004 local terms energy: -125.807929 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -46.425 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -456.136060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.136060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.855247 (E_RNA) where: Base-Base interactions energy: -330.376 where: short stacking energy: -121.669 Base-Backbone interact. energy: 0.071 local terms energy: -128.549956 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -401.358640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.358640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.393373 (E_RNA) where: Base-Base interactions energy: -296.933 where: short stacking energy: -115.627 Base-Backbone interact. energy: 1.691 local terms energy: -119.151162 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 13.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -575.432362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.432362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.931987 (E_RNA) where: Base-Base interactions energy: -406.800 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.003 local terms energy: -169.128891 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -50.643 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: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -559.692627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.692627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021319 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -154.590 Base-Backbone interact. energy: 0.817 local terms energy: -167.229467 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.742 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -561.344698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.679135 (E_RNA) where: Base-Base interactions energy: -402.159 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.000 local terms energy: -159.765573 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -552.493244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.493244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986941 (E_RNA) where: Base-Base interactions energy: -394.994 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.167 local terms energy: -157.825938 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.707 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: 258 Temperature: 1.100000 Total energy: -539.490392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.490392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.586463 (E_RNA) where: Base-Base interactions energy: -392.050 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.001 local terms energy: -147.535036 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -50.742 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -539.219844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.219844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.647933 (E_RNA) where: Base-Base interactions energy: -385.946 where: short stacking energy: -143.857 Base-Backbone interact. energy: -0.041 local terms energy: -153.660498 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -47.291 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -516.357758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.357758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.772258 (E_RNA) where: Base-Base interactions energy: -379.533 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.002 local terms energy: -137.486372 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -532.002020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.002020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.803708 (E_RNA) where: Base-Base interactions energy: -385.163 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.296 local terms energy: -147.344723 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -462.567202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.567202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.432177 (E_RNA) where: Base-Base interactions energy: -336.801 where: short stacking energy: -121.924 Base-Backbone interact. energy: 3.162 local terms energy: -129.792787 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -41.047 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: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -442.697779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.697779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.034983 (E_RNA) where: Base-Base interactions energy: -315.592 where: short stacking energy: -118.309 Base-Backbone interact. energy: 0.164 local terms energy: -132.607415 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -39.704 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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -572.027121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.137255 (E_RNA) where: Base-Base interactions energy: -407.800 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.002 local terms energy: -164.335946 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -50.752 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -562.718400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.718400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.050188 (E_RNA) where: Base-Base interactions energy: -400.334 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.002 local terms energy: -162.714272 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.816 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: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -553.550681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.908900 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.038 local terms energy: -157.004056 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -50.996 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -548.689604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.689604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928737 (E_RNA) where: Base-Base interactions energy: -397.816 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.004 local terms energy: -153.147619 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -548.356365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.356365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.423441 (E_RNA) where: Base-Base interactions energy: -397.001 where: short stacking energy: -145.075 Base-Backbone interact. energy: -0.005 local terms energy: -151.417551 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -546.995944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.995944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.458020 (E_RNA) where: Base-Base interactions energy: -392.185 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.002 local terms energy: -155.761418 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -544.081323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.081323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.281380 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.004 local terms energy: -148.867768 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.210 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -520.730154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.730154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.052282 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.003 local terms energy: -139.407396 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.463 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -492.189388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.189388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.926661 (E_RNA) where: Base-Base interactions energy: -363.563 where: short stacking energy: -135.272 Base-Backbone interact. energy: -0.020 local terms energy: -129.343042 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -40.634 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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -437.724721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.724721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.233349 (E_RNA) where: Base-Base interactions energy: -317.662 where: short stacking energy: -112.727 Base-Backbone interact. energy: 0.118 local terms energy: -122.689895 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -567.079492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394313 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.001 local terms energy: -166.625573 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -560.635457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.635457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855072 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.001 local terms energy: -164.416374 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -52.043 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -565.026350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233572 (E_RNA) where: Base-Base interactions energy: -403.298 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.128 local terms energy: -161.808407 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.802 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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -549.370833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.370833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.688802 (E_RNA) where: Base-Base interactions energy: -391.315 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.004 local terms energy: -158.437616 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -533.359973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.359973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.251178 (E_RNA) where: Base-Base interactions energy: -387.409 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.167 local terms energy: -148.390027 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -530.587996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.587996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.157656 (E_RNA) where: Base-Base interactions energy: -390.931 where: short stacking energy: -148.242 Base-Backbone interact. energy: 0.111 local terms energy: -140.399052 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -531.549436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.549436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730757 (E_RNA) where: Base-Base interactions energy: -384.207 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.001 local terms energy: -147.523144 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -520.468078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.468078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.417602 (E_RNA) where: Base-Base interactions energy: -380.714 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.250 local terms energy: -140.453618 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -483.806933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.806933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.404601 (E_RNA) where: Base-Base interactions energy: -353.494 where: short stacking energy: -127.046 Base-Backbone interact. energy: -0.617 local terms energy: -130.293184 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -452.578023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.578023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.823642 (E_RNA) where: Base-Base interactions energy: -336.175 where: short stacking energy: -123.000 Base-Backbone interact. energy: 0.344 local terms energy: -123.992522 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -566.413156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.413156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.679529 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.021 local terms energy: -159.430175 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -566.296082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.296082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.473161 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -148.066 Base-Backbone interact. energy: -0.001 local terms energy: -169.092796 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -47.776 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: 261 Temperature: 1.000000 Total energy: -559.054469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.054469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341293 (E_RNA) where: Base-Base interactions energy: -405.684 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.003 local terms energy: -153.653602 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -554.329313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.329313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.453623 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.240 local terms energy: -156.925646 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -543.534970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.534970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717984 (E_RNA) where: Base-Base interactions energy: -388.796 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.003 local terms energy: -154.918889 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -51.197 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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -532.604429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.604429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.886447 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.240 local terms energy: -137.480891 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -542.246614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.246614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.481009 (E_RNA) where: Base-Base interactions energy: -384.453 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.000 local terms energy: -158.027363 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.160 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -492.898945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.898945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.875984 (E_RNA) where: Base-Base interactions energy: -367.284 where: short stacking energy: -130.990 Base-Backbone interact. energy: -0.024 local terms energy: -126.568505 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -509.615492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.615492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.302302 (E_RNA) where: Base-Base interactions energy: -372.288 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.003 local terms energy: -138.010750 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -47.120 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: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -415.221848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.221848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.236043 (E_RNA) where: Base-Base interactions energy: -301.230 where: short stacking energy: -107.738 Base-Backbone interact. energy: -0.841 local terms energy: -120.165306 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -568.762501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.762501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145378 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -156.107 Base-Backbone interact. energy: 0.213 local terms energy: -159.537871 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.404 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: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -571.887530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.578457 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.024 local terms energy: -174.207372 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -556.439003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.439003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.950949 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.164 local terms energy: -154.963922 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -46.994 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: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -556.528752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.744648 (E_RNA) where: Base-Base interactions energy: -398.409 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.176 local terms energy: -158.160423 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -542.261891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.261891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.346696 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -153.913 Base-Backbone interact. energy: -0.001 local terms energy: -143.103090 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -52.216 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -529.741046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.741046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228423 (E_RNA) where: Base-Base interactions energy: -395.026 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.215 local terms energy: -134.987531 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -44.936 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: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -537.594524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.594524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.999417 (E_RNA) where: Base-Base interactions energy: -384.593 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.044 local terms energy: -153.362543 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.373 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: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -476.744261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.744261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.025287 (E_RNA) where: Base-Base interactions energy: -337.461 where: short stacking energy: -127.771 Base-Backbone interact. energy: 0.418 local terms energy: -140.982255 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -515.892233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.892233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.575720 (E_RNA) where: Base-Base interactions energy: -384.975 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.020 local terms energy: -131.580377 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -45.541 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -451.833303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.833303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.933291 (E_RNA) where: Base-Base interactions energy: -331.770 where: short stacking energy: -128.015 Base-Backbone interact. energy: 0.296 local terms energy: -123.459915 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -565.034220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494951 (E_RNA) where: Base-Base interactions energy: -401.159 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.007 local terms energy: -164.329506 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -51.132 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: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -565.367452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.367452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.629162 (E_RNA) where: Base-Base interactions energy: -400.893 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.003 local terms energy: -164.733961 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -562.026320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.176640 (E_RNA) where: Base-Base interactions energy: -394.823 where: short stacking energy: -152.853 Base-Backbone interact. energy: -0.123 local terms energy: -167.230622 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.445 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: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -552.401123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.401123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733670 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.002 local terms energy: -159.152919 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -51.225 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: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -547.521902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.521902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.169592 (E_RNA) where: Base-Base interactions energy: -391.020 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.006 local terms energy: -157.144190 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.020 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -527.337471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.337471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.570270 (E_RNA) where: Base-Base interactions energy: -387.992 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.002 local terms energy: -139.575915 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.573 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: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -515.512701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.512701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.180390 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.003 local terms energy: -137.823076 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -46.265 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: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -532.705289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.705289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.922577 (E_RNA) where: Base-Base interactions energy: -382.991 where: short stacking energy: -138.012 Base-Backbone interact. energy: -0.002 local terms energy: -149.930096 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -480.479311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.479311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.231608 (E_RNA) where: Base-Base interactions energy: -358.033 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.077 local terms energy: -123.122102 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -39.501 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: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -441.755814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.755814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.539632 (E_RNA) where: Base-Base interactions energy: -336.881 where: short stacking energy: -113.273 Base-Backbone interact. energy: -0.850 local terms energy: -107.808807 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -571.026360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.026360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.337544 (E_RNA) where: Base-Base interactions energy: -405.792 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.045 local terms energy: -165.499975 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.706 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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -568.300990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497565 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.002 local terms energy: -160.890095 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.136 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -562.081605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.081605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.262506 (E_RNA) where: Base-Base interactions energy: -400.893 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.001 local terms energy: -161.369076 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.578 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: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -544.280778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.280778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733065 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.006 local terms energy: -155.091048 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.474 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: 264 Temperature: 1.100000 Total energy: -548.298175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.298175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.443180 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.001 local terms energy: -153.012402 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -556.394742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.394742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.630817 (E_RNA) where: Base-Base interactions energy: -396.030 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.003 local terms energy: -160.598423 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -529.069149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.069149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.375349 (E_RNA) where: Base-Base interactions energy: -381.924 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.042 local terms energy: -147.409114 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.065 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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -502.918004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.918004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.091724 (E_RNA) where: Base-Base interactions energy: -370.150 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.003 local terms energy: -132.939422 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -48.281 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -480.592376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.592376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.344484 (E_RNA) where: Base-Base interactions energy: -363.124 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.039 local terms energy: -118.181099 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -38.905 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -416.729124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.729124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.760215 (E_RNA) where: Base-Base interactions energy: -304.668 where: short stacking energy: -122.568 Base-Backbone interact. energy: -1.562 local terms energy: -118.530649 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 8.031 (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: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -571.541689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018539 (E_RNA) where: Base-Base interactions energy: -406.842 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.003 local terms energy: -165.608893 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -556.766413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.288513 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.240 local terms energy: -162.720078 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -51.466 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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -559.644932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738938 (E_RNA) where: Base-Base interactions energy: -401.369 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.001 local terms energy: -158.369544 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.761 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -551.015705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.015705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.381543 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.000 local terms energy: -159.867150 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -541.357057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.357057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706173 (E_RNA) where: Base-Base interactions energy: -399.003 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.001 local terms energy: -142.702612 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -536.873088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.873088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.451740 (E_RNA) where: Base-Base interactions energy: -384.339 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.047 local terms energy: -153.065178 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -537.563424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.563424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.994115 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.280 local terms energy: -138.716717 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -48.210 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: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -503.965999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.965999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.537349 (E_RNA) where: Base-Base interactions energy: -359.680 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.001 local terms energy: -144.856593 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -503.983991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.983991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.140092 (E_RNA) where: Base-Base interactions energy: -368.828 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.239 local terms energy: -136.073052 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -47.844 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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -435.607337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.607337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.239876 (E_RNA) where: Base-Base interactions energy: -322.989 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.356 local terms energy: -114.895424 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -572.791060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048608 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.001 local terms energy: -173.329050 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -567.467190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.467190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590126 (E_RNA) where: Base-Base interactions energy: -405.253 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.001 local terms energy: -163.916610 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -559.236045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.236045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.445121 (E_RNA) where: Base-Base interactions energy: -404.805 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.002 local terms energy: -154.638533 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -556.244612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493980 (E_RNA) where: Base-Base interactions energy: -400.245 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.002 local terms energy: -156.246881 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -546.617835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.617835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.860999 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.001 local terms energy: -146.230550 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -541.692959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.692959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.256856 (E_RNA) where: Base-Base interactions energy: -391.444 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.004 local terms energy: -150.808869 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -533.737999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.737999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.033928 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.159 local terms energy: -144.588908 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -50.833 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -527.501958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.501958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.027199 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.008 local terms energy: -145.331351 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -46.407 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -504.230436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.230436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.594970 (E_RNA) where: Base-Base interactions energy: -365.449 where: short stacking energy: -123.813 Base-Backbone interact. energy: -0.002 local terms energy: -139.143339 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -45.545 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -436.036438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.036438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.956766 (E_RNA) where: Base-Base interactions energy: -317.825 where: short stacking energy: -97.905 Base-Backbone interact. energy: -0.023 local terms energy: -122.108738 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -35.830 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: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -579.687043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.687043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942588 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.004 local terms energy: -169.052950 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -568.082330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.082330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174232 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.001 local terms energy: -159.130406 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -550.562047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.294830 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.043 local terms energy: -156.099833 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -48.503 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: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -549.908602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.908602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.179283 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -148.537 Base-Backbone interact. energy: 1.766 local terms energy: -155.676525 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.460 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: 267 Temperature: 1.100000 Total energy: -541.843132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.843132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.977848 (E_RNA) where: Base-Base interactions energy: -393.642 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.047 local terms energy: -148.288111 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -49.709 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -545.753735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.753735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.130243 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -149.353 Base-Backbone interact. energy: 1.019 local terms energy: -155.922175 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.743 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -534.108640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.108640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751327 (E_RNA) where: Base-Base interactions energy: -387.384 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.143 local terms energy: -147.224002 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -520.355614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.855030 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.004 local terms energy: -136.704133 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -513.086431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.086431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.493315 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -138.886 Base-Backbone interact. energy: -0.000 local terms energy: -135.413006 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -44.411 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -439.593944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.593944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.254185 (E_RNA) where: Base-Base interactions energy: -317.641 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.003 local terms energy: -124.609895 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -570.965622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.965622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329600 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.000 local terms energy: -167.377532 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -51.977 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: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -558.493809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.791142 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.001 local terms energy: -156.936733 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.915 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -566.535779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.535779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.690482 (E_RNA) where: Base-Base interactions energy: -403.842 where: short stacking energy: -155.697 Base-Backbone interact. energy: 0.131 local terms energy: -162.979438 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.178 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: 268 Temperature: 1.050000 Total energy: -542.138832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.138832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.380191 (E_RNA) where: Base-Base interactions energy: -395.187 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.054 local terms energy: -147.139681 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -49.510 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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -521.149951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.482968 (E_RNA) where: Base-Base interactions energy: -391.851 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.023 local terms energy: -129.609372 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -529.928068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.928068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.240106 (E_RNA) where: Base-Base interactions energy: -376.952 where: short stacking energy: -140.182 Base-Backbone interact. energy: -0.531 local terms energy: -152.756357 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.882 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -523.935109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.935109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.469215 (E_RNA) where: Base-Base interactions energy: -379.017 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.007 local terms energy: -145.446122 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -518.513406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.513406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.909655 (E_RNA) where: Base-Base interactions energy: -380.063 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.013 local terms energy: -138.834498 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -49.464 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -508.306245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.306245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.889854 (E_RNA) where: Base-Base interactions energy: -365.679 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.280 local terms energy: -142.930904 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -47.008 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -450.258181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.258181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.455426 (E_RNA) where: Base-Base interactions energy: -331.500 where: short stacking energy: -118.681 Base-Backbone interact. energy: -0.490 local terms energy: -120.465259 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -571.891505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.891505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982801 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.000 local terms energy: -159.393129 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -49.378 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -567.343115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.390313 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.003 local terms energy: -166.585170 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.047 (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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -566.449763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.449763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.546576 (E_RNA) where: Base-Base interactions energy: -405.570 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.005 local terms energy: -160.970685 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -50.175 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: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -540.065455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.065455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.326529 (E_RNA) where: Base-Base interactions energy: -395.879 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.005 local terms energy: -144.442759 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -47.342 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -534.142332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682404 (E_RNA) where: Base-Base interactions energy: -391.775 where: short stacking energy: -152.170 Base-Backbone interact. energy: 0.300 local terms energy: -143.439038 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -544.916130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.916130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189435 (E_RNA) where: Base-Base interactions energy: -385.463 where: short stacking energy: -144.968 Base-Backbone interact. energy: 0.404 local terms energy: -160.130935 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -47.640 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: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -539.177981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.177981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660208 (E_RNA) where: Base-Base interactions energy: -388.979 where: short stacking energy: -147.515 Base-Backbone interact. energy: 0.603 local terms energy: -151.284231 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -50.333 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: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -515.086292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.086292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.859391 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.006 local terms energy: -146.479884 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.871 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -523.271843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.271843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.762021 (E_RNA) where: Base-Base interactions energy: -378.797 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.035 local terms energy: -144.929482 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -426.529650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.529650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.939429 (E_RNA) where: Base-Base interactions energy: -316.633 where: short stacking energy: -115.516 Base-Backbone interact. energy: -0.148 local terms energy: -115.158168 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 5.410 (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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -572.135233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.135233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.326910 (E_RNA) where: Base-Base interactions energy: -401.370 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.125 local terms energy: -172.448068 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -559.986375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.986375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.359568 (E_RNA) where: Base-Base interactions energy: -404.682 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.001 local terms energy: -155.676931 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -50.998 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: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -548.688828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.688828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.842227 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.001 local terms energy: -148.407699 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -46.964 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: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -547.741296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.741296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.747503 (E_RNA) where: Base-Base interactions energy: -390.566 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.013 local terms energy: -158.615308 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 1.006 (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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -544.452845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.619237 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.003 local terms energy: -149.724551 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.244 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: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -530.506177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.506177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.262171 (E_RNA) where: Base-Base interactions energy: -390.431 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.059 local terms energy: -141.771701 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -46.828 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: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -540.207157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.207157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.431469 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.157 local terms energy: -146.736819 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -47.460 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: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -514.345783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.345783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.588819 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -131.613 Base-Backbone interact. energy: -0.019 local terms energy: -136.497156 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -515.335280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.335280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.825616 (E_RNA) where: Base-Base interactions energy: -371.823 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.009 local terms energy: -143.993614 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -423.727441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.727441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.974432 (E_RNA) where: Base-Base interactions energy: -302.487 where: short stacking energy: -110.690 Base-Backbone interact. energy: 0.138 local terms energy: -128.625457 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -572.554252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.554252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054377 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.002 local terms energy: -163.129944 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -52.657 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: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -565.121298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.125451 (E_RNA) where: Base-Base interactions energy: -399.755 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.173 local terms energy: -166.667178 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -559.243192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.243192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.380703 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.003 local terms energy: -155.474759 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -547.558742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.558742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.304546 (E_RNA) where: Base-Base interactions energy: -396.377 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.001 local terms energy: -151.925642 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -554.891141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.036281 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.124 local terms energy: -159.113312 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.200 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -540.829447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.829447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.905799 (E_RNA) where: Base-Base interactions energy: -387.799 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.251 local terms energy: -153.855698 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -529.412630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.412630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.891923 (E_RNA) where: Base-Base interactions energy: -384.389 where: short stacking energy: -143.303 Base-Backbone interact. energy: -0.029 local terms energy: -145.474314 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -530.594605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.594605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.942015 (E_RNA) where: Base-Base interactions energy: -391.496 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.013 local terms energy: -139.432892 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -51.148 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -516.648519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.648519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.971768 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.063 local terms energy: -131.031225 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -442.491791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.491791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.104898 (E_RNA) where: Base-Base interactions energy: -332.753 where: short stacking energy: -116.849 Base-Backbone interact. energy: -0.340 local terms energy: -114.011754 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -575.986054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.986054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072515 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.041 local terms energy: -170.518436 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -564.857613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.087060 (E_RNA) where: Base-Base interactions energy: -402.587 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.002 local terms energy: -162.988735 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -564.534980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.534980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122508 (E_RNA) where: Base-Base interactions energy: -400.041 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.000 local terms energy: -165.081804 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.342 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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -558.564042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.564042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.101028 (E_RNA) where: Base-Base interactions energy: -402.421 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.009 local terms energy: -156.670613 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -51.278 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -540.518153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.449167 (E_RNA) where: Base-Base interactions energy: -382.185 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.241 local terms energy: -159.022689 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -527.693217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.693217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.289723 (E_RNA) where: Base-Base interactions energy: -384.275 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.282 local terms energy: -143.732986 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -47.802 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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -542.083367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.083367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.311808 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.116 local terms energy: -153.589032 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -527.039914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.039914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.328997 (E_RNA) where: Base-Base interactions energy: -374.726 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.043 local terms energy: -152.560528 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -48.225 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -509.806500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.806500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.853198 (E_RNA) where: Base-Base interactions energy: -368.609 where: short stacking energy: -136.166 Base-Backbone interact. energy: -0.243 local terms energy: -142.000510 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -436.820338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.820338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.179056 (E_RNA) where: Base-Base interactions energy: -321.117 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.175 local terms energy: -119.886771 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -570.108175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.108175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514794 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.001 local terms energy: -158.208561 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.407 (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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -559.996497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166057 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.394 local terms energy: -159.932314 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -559.289335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.289335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.495905 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.001 local terms energy: -154.977168 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.997 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -551.910399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.181838 (E_RNA) where: Base-Base interactions energy: -391.691 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.002 local terms energy: -160.488543 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.096 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -532.049069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.049069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.467705 (E_RNA) where: Base-Base interactions energy: -388.941 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.001 local terms energy: -143.815896 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -531.585788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.585788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.322535 (E_RNA) where: Base-Base interactions energy: -384.352 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.611 local terms energy: -147.359764 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -540.816691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.816691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.397659 (E_RNA) where: Base-Base interactions energy: -380.415 where: short stacking energy: -146.412 Base-Backbone interact. energy: -0.227 local terms energy: -160.755326 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -50.180 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -525.905931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.905931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.413018 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.013 local terms energy: -152.802522 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.431 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: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -502.411118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.411118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.539565 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.397 local terms energy: -127.083110 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -46.288 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -443.672111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.672111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.665351 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.007 local terms energy: -114.906265 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -572.699535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.699535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.742652 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.239 local terms energy: -159.598409 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.043 (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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -560.658176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.378788 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.002 local terms energy: -165.159476 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -560.984470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.984470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142298 (E_RNA) where: Base-Base interactions energy: -401.387 where: short stacking energy: -154.976 Base-Backbone interact. energy: 0.800 local terms energy: -160.555330 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -555.297434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.297434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626559 (E_RNA) where: Base-Base interactions energy: -393.059 where: short stacking energy: -144.032 Base-Backbone interact. energy: -0.009 local terms energy: -162.558600 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -50.406 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -546.204177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.204177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.748703 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.002 local terms energy: -154.202230 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -48.987 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -532.432329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.432329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613042 (E_RNA) where: Base-Base interactions energy: -396.051 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.292 local terms energy: -136.270000 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -48.955 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: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -535.774701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.774701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.095342 (E_RNA) where: Base-Base interactions energy: -383.675 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.006 local terms energy: -152.414281 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.739 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: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -523.234654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.234654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.717060 (E_RNA) where: Base-Base interactions energy: -384.363 where: short stacking energy: -144.275 Base-Backbone interact. energy: -0.015 local terms energy: -139.338669 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -48.194 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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -495.986432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.986432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.455934 (E_RNA) where: Base-Base interactions energy: -357.108 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.123 local terms energy: -139.225022 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -48.025 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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -429.068512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.068512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.317607 (E_RNA) where: Base-Base interactions energy: -317.564 where: short stacking energy: -115.802 Base-Backbone interact. energy: -0.007 local terms energy: -115.746848 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -572.358203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.557515 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.001 local terms energy: -156.987494 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.973 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: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -558.268769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.268769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771966 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.021 local terms energy: -148.346995 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -555.375285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.375285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.832266 (E_RNA) where: Base-Base interactions energy: -391.504 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.069 local terms energy: -164.259248 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -548.039571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.039571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.371094 (E_RNA) where: Base-Base interactions energy: -389.611 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.002 local terms energy: -158.757462 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -49.383 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -543.087413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.087413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.788772 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.044 local terms energy: -147.287428 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -50.017 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: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -542.039624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.039624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.348468 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.004 local terms energy: -155.082367 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -51.674 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: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -523.807771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.807771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.945613 (E_RNA) where: Base-Base interactions energy: -367.353 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.003 local terms energy: -156.588776 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -48.816 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -506.692893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.692893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.295638 (E_RNA) where: Base-Base interactions energy: -364.750 where: short stacking energy: -133.298 Base-Backbone interact. energy: 0.206 local terms energy: -142.751361 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -508.858532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.858532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.221977 (E_RNA) where: Base-Base interactions energy: -365.389 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.000 local terms energy: -144.410179 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -437.705079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.705079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.338978 (E_RNA) where: Base-Base interactions energy: -331.168 where: short stacking energy: -118.284 Base-Backbone interact. energy: 0.304 local terms energy: -111.475303 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 4.634 (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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -572.320866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.320866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.912503 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.001 local terms energy: -165.758206 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -51.392 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: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -560.310488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.310488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.586937 (E_RNA) where: Base-Base interactions energy: -396.529 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.004 local terms energy: -164.517181 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -558.386654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.386654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.815155 (E_RNA) where: Base-Base interactions energy: -402.822 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.009 local terms energy: -155.984190 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.363 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: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -537.971754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.971754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323056 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.009 local terms energy: -152.492819 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.178 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: 276 Temperature: 1.100000 Total energy: -542.801589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.801589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.081585 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.003 local terms energy: -149.588721 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.249 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: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -537.606727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.606727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.185854 (E_RNA) where: Base-Base interactions energy: -384.507 where: short stacking energy: -142.057 Base-Backbone interact. energy: 0.308 local terms energy: -153.986976 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -522.787885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.787885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.862727 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -140.084 Base-Backbone interact. energy: -0.118 local terms energy: -149.625579 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -49.587 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -528.765617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.765617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205691 (E_RNA) where: Base-Base interactions energy: -374.289 where: short stacking energy: -140.411 Base-Backbone interact. energy: -0.001 local terms energy: -154.915177 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -49.835 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -507.231009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.231009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.869587 (E_RNA) where: Base-Base interactions energy: -366.461 where: short stacking energy: -135.955 Base-Backbone interact. energy: -0.009 local terms energy: -141.400458 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -445.861880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.861880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.383919 (E_RNA) where: Base-Base interactions energy: -340.874 where: short stacking energy: -126.618 Base-Backbone interact. energy: -0.363 local terms energy: -108.146550 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -36.741 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -574.629784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.629784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.143615 (E_RNA) where: Base-Base interactions energy: -410.047 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.414 local terms energy: -164.682741 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.046 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: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -566.649297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048589 (E_RNA) where: Base-Base interactions energy: -399.596 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.000 local terms energy: -167.452013 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -50.922 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: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -553.732082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.179569 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.000 local terms energy: -158.600724 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -551.270275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.270275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.741804 (E_RNA) where: Base-Base interactions energy: -389.542 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.002 local terms energy: -162.890837 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -535.502445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.502445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795953 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.013 local terms energy: -141.756472 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -532.223210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.223210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.324017 (E_RNA) where: Base-Base interactions energy: -386.965 where: short stacking energy: -138.158 Base-Backbone interact. energy: -0.020 local terms energy: -146.338372 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -522.249957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.249957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.616115 (E_RNA) where: Base-Base interactions energy: -375.822 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.001 local terms energy: -148.231617 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -516.780661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.780661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.733142 (E_RNA) where: Base-Base interactions energy: -372.830 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.004 local terms energy: -144.899373 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -523.452034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.452034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.826217 (E_RNA) where: Base-Base interactions energy: -375.385 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.006 local terms energy: -148.435505 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.491 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -451.638123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.638123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.119708 (E_RNA) where: Base-Base interactions energy: -330.697 where: short stacking energy: -113.757 Base-Backbone interact. energy: -0.058 local terms energy: -122.364151 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -568.140065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407322 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.003 local terms energy: -164.048459 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.891 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -572.943514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222760 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.000 local terms energy: -167.714224 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -51.057 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -557.233245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.233245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.486163 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.001 local terms energy: -153.203426 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -51.987 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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -555.480084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.480084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.005746 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.004 local terms energy: -152.003382 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -533.369439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.369439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.855832 (E_RNA) where: Base-Base interactions energy: -387.970 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.011 local terms energy: -145.875233 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -537.140760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.140760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.354536 (E_RNA) where: Base-Base interactions energy: -396.140 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.168 local terms energy: -142.046943 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -49.241 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: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -524.092798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.092798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.456318 (E_RNA) where: Base-Base interactions energy: -378.393 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.052 local terms energy: -146.010902 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -48.549 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -525.241856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.241856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.565234 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.001 local terms energy: -146.419931 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -47.227 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: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -516.948713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.948713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.447413 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.000 local terms energy: -145.815590 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -450.603389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.603389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.298858 (E_RNA) where: Base-Base interactions energy: -316.261 where: short stacking energy: -108.526 Base-Backbone interact. energy: 0.052 local terms energy: -136.089368 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -564.889661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.889661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.056806 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.852652 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -569.098120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.098120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577548 (E_RNA) where: Base-Base interactions energy: -406.955 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.163 local terms energy: -162.459428 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -52.661 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -554.186022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.679016 (E_RNA) where: Base-Base interactions energy: -398.208 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.001 local terms energy: -157.446908 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -548.351650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.351650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606705 (E_RNA) where: Base-Base interactions energy: -394.151 where: short stacking energy: -145.513 Base-Backbone interact. energy: -0.007 local terms energy: -154.448570 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -539.555368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.555368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.044815 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.035 local terms energy: -145.898244 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -544.643209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.643209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.937808 (E_RNA) where: Base-Base interactions energy: -398.037 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.012 local terms energy: -146.978673 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -539.556644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.556644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.775253 (E_RNA) where: Base-Base interactions energy: -393.277 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.240 local terms energy: -146.629401 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -523.613458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.613458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.977098 (E_RNA) where: Base-Base interactions energy: -378.980 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.002 local terms energy: -144.994458 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.867 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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -517.410362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.410362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.083176 (E_RNA) where: Base-Base interactions energy: -368.857 where: short stacking energy: -132.545 Base-Backbone interact. energy: -0.575 local terms energy: -148.651407 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -47.986 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: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -431.900252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.900252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.341378 (E_RNA) where: Base-Base interactions energy: -312.784 where: short stacking energy: -114.056 Base-Backbone interact. energy: -0.224 local terms energy: -125.334003 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -35.242 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: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -566.465034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.465034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.537542 (E_RNA) where: Base-Base interactions energy: -406.640 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.000 local terms energy: -160.331569 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -559.313781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.313781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.770751 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.001 local terms energy: -163.022924 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -559.414198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.414198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.768751 (E_RNA) where: Base-Base interactions energy: -398.575 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.001 local terms energy: -161.193022 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -51.633 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -560.171727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.580173 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.000 local terms energy: -160.371132 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -548.393686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.040035 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -156.411 Base-Backbone interact. energy: 0.064 local terms energy: -148.644346 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -50.235 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -530.870310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.870310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.523604 (E_RNA) where: Base-Base interactions energy: -394.483 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.006 local terms energy: -137.034386 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -527.796919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.796919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.110321 (E_RNA) where: Base-Base interactions energy: -383.706 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.157 local terms energy: -144.247248 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -522.216209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.216209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.072103 (E_RNA) where: Base-Base interactions energy: -377.860 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.001 local terms energy: -145.211184 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -447.706526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.706526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.793205 (E_RNA) where: Base-Base interactions energy: -334.429 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.023 local terms energy: -118.341716 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -510.623618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.623618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.993469 (E_RNA) where: Base-Base interactions energy: -353.994 where: short stacking energy: -136.998 Base-Backbone interact. energy: -0.002 local terms energy: -156.997847 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -49.590 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -582.104949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.104949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283253 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.008 local terms energy: -164.391990 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -570.727820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.727820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.993284 (E_RNA) where: Base-Base interactions energy: -403.343 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.000 local terms energy: -167.649981 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -52.620 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -550.842340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.842340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.351211 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.001 local terms energy: -154.722707 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -560.152379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.152379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.244873 (E_RNA) where: Base-Base interactions energy: -401.243 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.215 local terms energy: -158.786938 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.486 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: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -547.945853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.280516 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.003 local terms energy: -148.937325 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -51.007 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: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -526.545200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.545200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.996307 (E_RNA) where: Base-Base interactions energy: -375.642 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.085 local terms energy: -151.268937 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -523.556769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.556769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.384890 (E_RNA) where: Base-Base interactions energy: -380.192 where: short stacking energy: -143.944 Base-Backbone interact. energy: -0.013 local terms energy: -144.179808 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.744 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: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -522.714780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.714780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.987238 (E_RNA) where: Base-Base interactions energy: -384.914 where: short stacking energy: -139.359 Base-Backbone interact. energy: -0.124 local terms energy: -138.065834 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -438.430890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.430890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.664483 (E_RNA) where: Base-Base interactions energy: -319.278 where: short stacking energy: -111.341 Base-Backbone interact. energy: 1.837 local terms energy: -126.223449 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -514.242812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.242812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.774410 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.184 local terms energy: -136.463020 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -572.499890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.499890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.612812 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.003 local terms energy: -158.185183 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -566.284244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.284244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.868118 (E_RNA) where: Base-Base interactions energy: -406.852 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.002 local terms energy: -160.014090 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -50.716 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: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -558.616116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.616116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.992120 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.001 local terms energy: -158.486764 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -48.701 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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -554.078473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.078473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.151307 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.248 local terms energy: -142.645347 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -530.359203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.359203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.709790 (E_RNA) where: Base-Base interactions energy: -383.257 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.001 local terms energy: -147.452199 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.646 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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -547.362392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.362392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.671280 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.001 local terms energy: -156.178731 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.140 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: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -524.680359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.680359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.114072 (E_RNA) where: Base-Base interactions energy: -382.160 where: short stacking energy: -146.792 Base-Backbone interact. energy: -0.785 local terms energy: -142.168191 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -46.751 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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -514.889452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.889452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.572207 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.086 local terms energy: -145.653042 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -47.183 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -528.028305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.028305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544764 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.002 local terms energy: -143.725046 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -49.312 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -433.151690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.151690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.398117 (E_RNA) where: Base-Base interactions energy: -310.441 where: short stacking energy: -102.698 Base-Backbone interact. energy: 0.734 local terms energy: -126.691070 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -566.085656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.085656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980153 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.001 local terms energy: -162.675295 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.424 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: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -566.736987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.736987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064487 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.006 local terms energy: -155.465052 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -47.905 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -552.465260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215648 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.575 local terms energy: -156.444740 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -546.917507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.917507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.095607 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.242 local terms energy: -153.158454 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.642 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -540.766168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.766168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.414558 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.003 local terms energy: -147.050957 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -543.952822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.952822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.851696 (E_RNA) where: Base-Base interactions energy: -382.759 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.001 local terms energy: -162.242066 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -526.913096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.913096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.194708 (E_RNA) where: Base-Base interactions energy: -379.777 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.002 local terms energy: -147.415866 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -49.145 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -518.658847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.658847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.291617 (E_RNA) where: Base-Base interactions energy: -385.959 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.002 local terms energy: -133.330011 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -510.492665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.492665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.853219 (E_RNA) where: Base-Base interactions energy: -372.524 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.030 local terms energy: -138.298491 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -45.197 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -441.085454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.085454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.287948 (E_RNA) where: Base-Base interactions energy: -314.383 where: short stacking energy: -110.691 Base-Backbone interact. energy: 5.429 local terms energy: -136.334033 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -564.219322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.219322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.525674 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.247 local terms energy: -163.291087 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -51.078 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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -570.126652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.126652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.225049 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.016 local terms energy: -165.255032 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -553.232649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661391 (E_RNA) where: Base-Base interactions energy: -401.550 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.001 local terms energy: -152.686200 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -556.316739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917890 (E_RNA) where: Base-Base interactions energy: -400.152 where: short stacking energy: -151.324 Base-Backbone interact. energy: -0.001 local terms energy: -156.765480 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -51.596 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -547.665850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.665850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.037796 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.311 local terms energy: -152.659997 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -50.734 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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -541.380912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.380912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.728890 (E_RNA) where: Base-Base interactions energy: -390.543 where: short stacking energy: -147.755 Base-Backbone interact. energy: -0.001 local terms energy: -151.519933 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.348 (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: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -532.613172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.613172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.988868 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.004 local terms energy: -138.772510 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -48.618 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: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -512.584021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.584021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.842890 (E_RNA) where: Base-Base interactions energy: -376.835 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.001 local terms energy: -136.007151 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -46.999 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: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -507.791169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.791169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.949986 (E_RNA) where: Base-Base interactions energy: -364.694 where: short stacking energy: -134.805 Base-Backbone interact. energy: -0.004 local terms energy: -143.252000 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -46.234 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -440.651599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.651599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.088892 (E_RNA) where: Base-Base interactions energy: -317.275 where: short stacking energy: -114.930 Base-Backbone interact. energy: 1.468 local terms energy: -132.281883 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -564.789844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.789844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566577 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.003 local terms energy: -160.140474 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -563.048478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.048478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344370 (E_RNA) where: Base-Base interactions energy: -401.837 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.014 local terms energy: -161.610476 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -557.451466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.451466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596294 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.007 local terms energy: -157.378726 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -51.314 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -557.203366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.203366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.496125 (E_RNA) where: Base-Base interactions energy: -398.755 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.001 local terms energy: -158.739996 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.702 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: 285 Temperature: 1.100000 Total energy: -543.621602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.621602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966188 (E_RNA) where: Base-Base interactions energy: -394.329 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.275 local terms energy: -149.362052 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -533.728419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.728419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.037642 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.293 local terms energy: -146.857928 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -46.890 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: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -528.292512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.292512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.020785 (E_RNA) where: Base-Base interactions energy: -376.789 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.002 local terms energy: -152.229649 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -525.206339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.206339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.688112 (E_RNA) where: Base-Base interactions energy: -381.870 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.004 local terms energy: -145.502878 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -517.229033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.229033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.737873 (E_RNA) where: Base-Base interactions energy: -368.311 where: short stacking energy: -138.327 Base-Backbone interact. energy: 0.230 local terms energy: -149.657749 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -49.074 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -436.796875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.796875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.121883 (E_RNA) where: Base-Base interactions energy: -315.359 where: short stacking energy: -115.949 Base-Backbone interact. energy: -0.215 local terms energy: -124.547911 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -570.306782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.672651 (E_RNA) where: Base-Base interactions energy: -407.769 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.200 local terms energy: -162.923598 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -563.455803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772290 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -149.933 Base-Backbone interact. energy: -0.295 local terms energy: -165.520958 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.099 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -568.853221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.853221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.084953 (E_RNA) where: Base-Base interactions energy: -399.436 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.001 local terms energy: -169.647998 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -51.003 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -548.005133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.005133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.145850 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.156 local terms energy: -148.349735 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -46.263 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -546.281818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.281818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.938569 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.001 local terms energy: -149.391665 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.460 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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -536.401044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.401044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961605 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.002 local terms energy: -153.367483 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -47.231 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: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -518.798560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.798560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.837756 (E_RNA) where: Base-Base interactions energy: -378.605 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.004 local terms energy: -140.793029 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -526.617002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.617002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.937684 (E_RNA) where: Base-Base interactions energy: -376.743 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.008 local terms energy: -150.186942 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -49.852 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: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -522.184280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.446972 (E_RNA) where: Base-Base interactions energy: -372.107 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.008 local terms energy: -150.331315 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -48.218 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: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -427.133192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.133192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.904702 (E_RNA) where: Base-Base interactions energy: -310.382 where: short stacking energy: -113.724 Base-Backbone interact. energy: 0.013 local terms energy: -118.535364 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -565.906808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.906808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.068921 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.248 local terms energy: -168.611125 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -562.851310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.202139 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.008 local terms energy: -159.621746 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -553.505678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102140 (E_RNA) where: Base-Base interactions energy: -402.395 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.042 local terms energy: -151.665584 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.726 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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -554.015438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.015438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214164 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.002 local terms energy: -153.716823 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -550.840568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565425 (E_RNA) where: Base-Base interactions energy: -395.693 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.001 local terms energy: -155.871417 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -532.682035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.682035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.914233 (E_RNA) where: Base-Base interactions energy: -393.504 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.018 local terms energy: -139.391708 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.016 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -530.533568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.533568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.497587 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -145.231 Base-Backbone interact. energy: -0.124 local terms energy: -141.826648 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -531.985696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.985696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.247880 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.002 local terms energy: -148.900619 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -513.290970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.290970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.038057 (E_RNA) where: Base-Base interactions energy: -378.272 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.015 local terms energy: -135.750388 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -49.083 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -449.757404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.757404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.976014 (E_RNA) where: Base-Base interactions energy: -331.388 where: short stacking energy: -126.207 Base-Backbone interact. energy: -0.631 local terms energy: -122.957667 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 5.219 (S_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: 288 Temperature: 0.900000 Total energy: -573.283094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.283094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590648 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.011 local terms energy: -170.648118 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -49.886 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -568.163881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.163881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.453371 (E_RNA) where: Base-Base interactions energy: -401.311 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.001 local terms energy: -167.141513 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -48.510 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: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -554.406525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.406525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.653940 (E_RNA) where: Base-Base interactions energy: -397.242 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.008 local terms energy: -157.403289 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -545.745918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.709307 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.013 local terms energy: -158.048600 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -537.253405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.253405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.693511 (E_RNA) where: Base-Base interactions energy: -375.177 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.242 local terms energy: -162.274492 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -537.654826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.654826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.784032 (E_RNA) where: Base-Base interactions energy: -386.760 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.006 local terms energy: -151.017969 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.710 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -530.968026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.968026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.497720 (E_RNA) where: Base-Base interactions energy: -382.939 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.004 local terms energy: -148.554402 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -47.265 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -516.510587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.510587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.940371 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.002 local terms energy: -140.340338 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -48.340 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -519.510656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.510656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.209015 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.002 local terms energy: -133.834436 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -48.671 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -455.801700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.801700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.270215 (E_RNA) where: Base-Base interactions energy: -329.678 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.043 local terms energy: -128.549562 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -571.597894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.939591 (E_RNA) where: Base-Base interactions energy: -403.393 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.163 local terms energy: -168.384431 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.590 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -564.870080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.870080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.993964 (E_RNA) where: Base-Base interactions energy: -403.122 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.412 local terms energy: -161.460682 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.400 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -565.061407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.061407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300771 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.001 local terms energy: -160.415263 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -541.808235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.808235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.158135 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.001 local terms energy: -152.903605 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.922 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: 289 Temperature: 1.100000 Total energy: -546.832895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.832895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.413875 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.280 local terms energy: -162.861429 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -538.924353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.924353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.747689 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.003 local terms energy: -158.530839 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -52.644 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -524.934619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.934619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.983500 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -146.338 Base-Backbone interact. energy: -0.056 local terms energy: -140.522229 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -523.609946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.609946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.144840 (E_RNA) where: Base-Base interactions energy: -374.414 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.004 local terms energy: -150.726409 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -519.982327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.982327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.031808 (E_RNA) where: Base-Base interactions energy: -374.694 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.579 local terms energy: -145.758613 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -445.192554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.192554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.587832 (E_RNA) where: Base-Base interactions energy: -332.460 where: short stacking energy: -112.174 Base-Backbone interact. energy: 0.665 local terms energy: -117.792708 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -35.079 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: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -558.851967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.851967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203911 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.697 local terms energy: -150.946188 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.355 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -574.221964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.510214 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.002 local terms energy: -170.411057 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -556.941820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.941820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.272186 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.007 local terms energy: -160.199343 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -554.571409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.571409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.333147 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.163 local terms energy: -166.049665 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -548.419785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.419785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.045874 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.003 local terms energy: -152.104787 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -541.926057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.926057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.403924 (E_RNA) where: Base-Base interactions energy: -391.661 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.124 local terms energy: -150.618839 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.911 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -517.653860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.653860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.092742 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.012 local terms energy: -135.358480 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -524.416721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.416721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.141169 (E_RNA) where: Base-Base interactions energy: -377.354 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.001 local terms energy: -149.988403 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -514.120096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.120096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.375529 (E_RNA) where: Base-Base interactions energy: -380.197 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.011 local terms energy: -134.167282 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -50.152 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -439.988121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.988121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.804925 (E_RNA) where: Base-Base interactions energy: -332.195 where: short stacking energy: -123.802 Base-Backbone interact. energy: 5.388 local terms energy: -114.998042 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -573.382980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.382980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603164 (E_RNA) where: Base-Base interactions energy: -414.187 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.001 local terms energy: -159.608630 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -550.054930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.054930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.349941 (E_RNA) where: Base-Base interactions energy: -398.206 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.001 local terms energy: -152.143220 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.458 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -561.479924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.479924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.782270 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.002 local terms energy: -164.533521 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -554.508358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.125805 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.004 local terms energy: -158.268596 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.571 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: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -542.630255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.630255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.284741 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.001 local terms energy: -151.780524 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -48.865 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: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -545.296666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.600614 (E_RNA) where: Base-Base interactions energy: -396.465 where: short stacking energy: -148.186 Base-Backbone interact. energy: 1.953 local terms energy: -151.088178 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -49.355 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: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -525.078305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.078305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.478071 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -145.987 Base-Backbone interact. energy: -0.003 local terms energy: -136.264737 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -45.440 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: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -529.405571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.405571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.018259 (E_RNA) where: Base-Base interactions energy: -381.970 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.304 local terms energy: -147.743669 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -48.051 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -511.934325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.934325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.096386 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.169 local terms energy: -144.631948 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -446.338491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.338491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.829841 (E_RNA) where: Base-Base interactions energy: -334.055 where: short stacking energy: -121.255 Base-Backbone interact. energy: 4.864 local terms energy: -118.638326 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -572.347385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.661812 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.001 local terms energy: -166.107871 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -51.723 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: 292 Temperature: 0.950000 Total energy: -560.674385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.674385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.972577 (E_RNA) where: Base-Base interactions energy: -407.946 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.164 local terms energy: -152.862965 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -46.973 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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -561.622735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.622735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773820 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.005 local terms energy: -160.722809 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -51.954 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -561.553685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.553685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.690737 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.575 local terms energy: -156.911259 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -51.134 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -548.455354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.455354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.129661 (E_RNA) where: Base-Base interactions energy: -389.597 where: short stacking energy: -148.018 Base-Backbone interact. energy: -0.183 local terms energy: -159.349742 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -49.851 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: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -532.861600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.861600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.073655 (E_RNA) where: Base-Base interactions energy: -379.648 where: short stacking energy: -143.050 Base-Backbone interact. energy: -0.001 local terms energy: -153.424535 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -48.824 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -509.385857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.385857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.592491 (E_RNA) where: Base-Base interactions energy: -373.244 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.001 local terms energy: -136.347379 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -48.517 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -528.344168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.344168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.839712 (E_RNA) where: Base-Base interactions energy: -372.422 where: short stacking energy: -139.276 Base-Backbone interact. energy: -0.007 local terms energy: -156.410807 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -501.421390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.421390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.822311 (E_RNA) where: Base-Base interactions energy: -374.204 where: short stacking energy: -140.425 Base-Backbone interact. energy: -0.008 local terms energy: -127.610391 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -440.325086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.325086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.956621 (E_RNA) where: Base-Base interactions energy: -329.675 where: short stacking energy: -117.869 Base-Backbone interact. energy: 0.127 local terms energy: -114.408212 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -34.842 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: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -581.424961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.884002 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.000 local terms energy: -165.444994 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -49.825 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: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -570.529407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.529407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.022323 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.022 local terms energy: -174.496236 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -51.269 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -555.584728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.584728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.852231 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.000 local terms energy: -153.801457 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.896 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -549.538483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.538483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.968075 (E_RNA) where: Base-Base interactions energy: -389.113 where: short stacking energy: -152.416 Base-Backbone interact. energy: -0.245 local terms energy: -160.759801 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -552.532128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.532128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804220 (E_RNA) where: Base-Base interactions energy: -398.404 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.006 local terms energy: -154.394222 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -538.363871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.363871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.959540 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.005 local terms energy: -139.584239 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -49.209 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -520.049953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.049953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.420467 (E_RNA) where: Base-Base interactions energy: -384.636 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.011 local terms energy: -135.774301 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -518.725403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.725403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.120161 (E_RNA) where: Base-Base interactions energy: -380.106 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.002 local terms energy: -139.011471 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -49.301 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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -513.538848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.538848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.037217 (E_RNA) where: Base-Base interactions energy: -386.132 where: short stacking energy: -140.661 Base-Backbone interact. energy: -0.013 local terms energy: -127.892858 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -47.783 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -446.294819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.294819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.931884 (E_RNA) where: Base-Base interactions energy: -329.737 where: short stacking energy: -120.051 Base-Backbone interact. energy: -0.398 local terms energy: -119.796134 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -569.510115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.510115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958280 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.013 local terms energy: -161.989485 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.737 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: 294 Temperature: 0.950000 Total energy: -561.609486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.609486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055275 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.002 local terms energy: -156.675504 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.446 (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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -557.050448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.527568 (E_RNA) where: Base-Base interactions energy: -406.877 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.003 local terms energy: -150.647578 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -543.659244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.659244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.880064 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.015 local terms energy: -145.296394 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -543.360396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.360396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027464 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.239 local terms energy: -156.936086 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -50.920 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: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -545.814961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.814961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215453 (E_RNA) where: Base-Base interactions energy: -393.638 where: short stacking energy: -151.536 Base-Backbone interact. energy: 1.590 local terms energy: -154.167110 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -514.406353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.406353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.652642 (E_RNA) where: Base-Base interactions energy: -378.395 where: short stacking energy: -131.684 Base-Backbone interact. energy: -0.040 local terms energy: -136.217438 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -45.031 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -514.149810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.149810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.318946 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.001 local terms energy: -136.039686 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.437 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -511.273801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.273801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.042341 (E_RNA) where: Base-Base interactions energy: -379.384 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.014 local terms energy: -132.644430 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -459.143974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.143974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.478780 (E_RNA) where: Base-Base interactions energy: -324.046 where: short stacking energy: -110.490 Base-Backbone interact. energy: -0.789 local terms energy: -136.642950 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -572.998378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188725 (E_RNA) where: Base-Base interactions energy: -409.331 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.002 local terms energy: -163.855676 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.630 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -565.761327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.761327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.037531 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.127 local terms energy: -153.331079 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.923 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -547.715864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.715864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.313890 (E_RNA) where: Base-Base interactions energy: -396.345 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.004 local terms energy: -151.965176 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -48.389 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -547.946295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.946295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564777 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.006 local terms energy: -153.384537 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.224 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -545.452356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.452356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.850931 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.169 local terms energy: -155.969883 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -520.791792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.791792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.756518 (E_RNA) where: Base-Base interactions energy: -374.828 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.316 local terms energy: -146.612823 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -537.126954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.126954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.661576 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -143.963 Base-Backbone interact. energy: -0.578 local terms energy: -152.440908 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.760 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -523.347467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.347467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.908954 (E_RNA) where: Base-Base interactions energy: -381.386 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.032 local terms energy: -142.944029 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -526.157105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.157105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.323534 (E_RNA) where: Base-Base interactions energy: -383.626 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.020 local terms energy: -143.678201 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -44.864 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -454.815925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.815925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.149422 (E_RNA) where: Base-Base interactions energy: -327.962 where: short stacking energy: -119.898 Base-Backbone interact. energy: 2.633 local terms energy: -130.820526 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -571.478171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642673 (E_RNA) where: Base-Base interactions energy: -410.789 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.041 local terms energy: -160.812706 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -560.439509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.439509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.570517 (E_RNA) where: Base-Base interactions energy: -410.888 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.283 local terms energy: -149.400128 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -51.136 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: 296 Temperature: 1.000000 Total energy: -561.798320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.798320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126568 (E_RNA) where: Base-Base interactions energy: -396.146 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.002 local terms energy: -165.978292 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -52.369 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: 296 Temperature: 1.050000 Total energy: -548.535244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734802 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.008 local terms energy: -155.071832 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.743 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: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -538.455330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.455330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.653952 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -154.525 Base-Backbone interact. energy: 0.288 local terms energy: -142.436141 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -48.138 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: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -520.213467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.213467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.911935 (E_RNA) where: Base-Base interactions energy: -382.402 where: short stacking energy: -145.330 Base-Backbone interact. energy: -0.001 local terms energy: -138.509419 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -46.526 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -542.755754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.755754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.244535 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.004 local terms energy: -155.741314 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -531.130069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.130069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730836 (E_RNA) where: Base-Base interactions energy: -387.798 where: short stacking energy: -148.539 Base-Backbone interact. energy: -0.002 local terms energy: -144.042111 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -513.666997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.016259 (E_RNA) where: Base-Base interactions energy: -373.085 where: short stacking energy: -144.602 Base-Backbone interact. energy: -0.029 local terms energy: -140.902426 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -446.789953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.789953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.658830 (E_RNA) where: Base-Base interactions energy: -326.491 where: short stacking energy: -111.662 Base-Backbone interact. energy: 0.604 local terms energy: -123.772685 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -572.170631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407932 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.001 local terms energy: -171.514678 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -51.087 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -568.104494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.104494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731123 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.001 local terms energy: -162.574350 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -554.300205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.300205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.738101 (E_RNA) where: Base-Base interactions energy: -409.512 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.010 local terms energy: -145.215532 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -47.781 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: 297 Temperature: 1.050000 Total energy: -545.776481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.776481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348374 (E_RNA) where: Base-Base interactions energy: -400.420 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.174 local terms energy: -145.754314 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -49.207 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: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -543.494340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.494340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.764657 (E_RNA) where: Base-Base interactions energy: -392.646 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.003 local terms energy: -151.216356 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -537.906529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.906529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.500066 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.004 local terms energy: -151.214051 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -505.306208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.306208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.452161 (E_RNA) where: Base-Base interactions energy: -369.249 where: short stacking energy: -132.985 Base-Backbone interact. energy: -0.004 local terms energy: -137.198731 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -44.356 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -535.306931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.306931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.844837 (E_RNA) where: Base-Base interactions energy: -387.098 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.003 local terms energy: -148.743623 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -46.054 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -496.080839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.080839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.496866 (E_RNA) where: Base-Base interactions energy: -359.972 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.159 local terms energy: -136.366286 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -431.504949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.504949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.600837 (E_RNA) where: Base-Base interactions energy: -304.022 where: short stacking energy: -108.444 Base-Backbone interact. energy: 0.002 local terms energy: -133.581217 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -574.880367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.018572 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.188 local terms energy: -168.123552 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -568.209270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.209270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.495776 (E_RNA) where: Base-Base interactions energy: -404.791 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.001 local terms energy: -163.704400 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.091 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: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -550.719292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.719292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.774310 (E_RNA) where: Base-Base interactions energy: -400.608 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.000 local terms energy: -150.165924 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -549.314730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.649601 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.011 local terms energy: -154.013878 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -51.445 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: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -537.255222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.255222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.759120 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.011 local terms energy: -146.503925 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -529.953511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.286947 (E_RNA) where: Base-Base interactions energy: -389.042 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.004 local terms energy: -141.240670 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -47.432 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: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -531.387548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.387548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.917995 (E_RNA) where: Base-Base interactions energy: -386.428 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.004 local terms energy: -145.604648 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -505.757447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.757447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.676325 (E_RNA) where: Base-Base interactions energy: -355.426 where: short stacking energy: -129.081 Base-Backbone interact. energy: -0.009 local terms energy: -151.242025 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -510.185287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.185287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.683127 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.002 local terms energy: -145.941235 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -47.615 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -436.025823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.025823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.505563 (E_RNA) where: Base-Base interactions energy: -317.146 where: short stacking energy: -121.001 Base-Backbone interact. energy: 0.979 local terms energy: -127.337917 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -568.492125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.492125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602553 (E_RNA) where: Base-Base interactions energy: -407.770 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.002 local terms energy: -160.829977 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.099 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: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -565.026139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220670 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.004 local terms energy: -161.553735 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.110 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -556.080009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.080009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.547464 (E_RNA) where: Base-Base interactions energy: -401.135 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.001 local terms energy: -155.412111 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -545.479850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.470706 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.013 local terms energy: -158.957628 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.871 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: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -548.101522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.101522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580204 (E_RNA) where: Base-Base interactions energy: -393.768 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.006 local terms energy: -154.806825 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -48.765 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -539.771564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.771564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.119665 (E_RNA) where: Base-Base interactions energy: -395.695 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.178 local terms energy: -144.458835 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -514.066221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.066221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.557064 (E_RNA) where: Base-Base interactions energy: -385.597 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.001 local terms energy: -128.958762 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -47.996 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -511.609777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.609777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.030448 (E_RNA) where: Base-Base interactions energy: -364.939 where: short stacking energy: -135.703 Base-Backbone interact. energy: -0.002 local terms energy: -147.089108 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -48.557 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -507.013776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.013776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.259807 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.413 local terms energy: -138.484852 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -435.559704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.559704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.259305 (E_RNA) where: Base-Base interactions energy: -322.810 where: short stacking energy: -111.085 Base-Backbone interact. energy: -0.179 local terms energy: -115.270478 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -565.907713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.386836 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.001 local terms energy: -159.507905 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -557.716174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.716174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.198120 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.012 local terms energy: -153.642595 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -553.089042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.089042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.388071 (E_RNA) where: Base-Base interactions energy: -393.235 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.001 local terms energy: -160.444235 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -565.538179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.538179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945171 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.000 local terms energy: -167.735084 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -52.030 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: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -540.889550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.889550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.363075 (E_RNA) where: Base-Base interactions energy: -381.958 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.047 local terms energy: -159.358441 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.884 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -543.820728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.820728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.897204 (E_RNA) where: Base-Base interactions energy: -388.870 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.212 local terms energy: -154.896533 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.076 (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: 300 Temperature: 1.200000 Total energy: -525.471286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.471286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.942527 (E_RNA) where: Base-Base interactions energy: -386.427 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.005 local terms energy: -139.593383 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -513.830819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.072904 (E_RNA) where: Base-Base interactions energy: -376.272 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.013 local terms energy: -138.788078 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -515.172804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.172804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.400754 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.017 local terms energy: -138.892896 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.336 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -434.529067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.529067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.084600 (E_RNA) where: Base-Base interactions energy: -321.184 where: short stacking energy: -124.437 Base-Backbone interact. energy: 4.305 local terms energy: -121.205589 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -37.509 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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -565.296826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.296826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.436509 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.001 local terms energy: -164.509831 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.537 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -558.386052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.386052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746113 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.489 local terms energy: -158.691892 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.002 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: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -555.577023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.577023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.066688 (E_RNA) where: Base-Base interactions energy: -393.359 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.002 local terms energy: -162.705434 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.217 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -545.872600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.872600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.421186 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.002 local terms energy: -147.154464 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -48.174 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: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -531.963892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.963892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.229196 (E_RNA) where: Base-Base interactions energy: -382.515 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.006 local terms energy: -149.707278 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -537.062476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.062476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.611172 (E_RNA) where: Base-Base interactions energy: -392.947 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.005 local terms energy: -145.872121 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -529.660998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.660998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.174967 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.001 local terms energy: -143.946290 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.330 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: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -521.181526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.181526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.897928 (E_RNA) where: Base-Base interactions energy: -383.711 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.161 local terms energy: -138.026062 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -50.351 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: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -522.403512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.403512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.899331 (E_RNA) where: Base-Base interactions energy: -374.224 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.004 local terms energy: -148.782962 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -406.995692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.995692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.744747 (E_RNA) where: Base-Base interactions energy: -295.520 where: short stacking energy: -101.151 Base-Backbone interact. energy: 2.047 local terms energy: -118.271854 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -568.612417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912567 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.003 local terms energy: -167.393079 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.427 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: 302 Temperature: 0.950000 Total energy: -558.469827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.628469 (E_RNA) where: Base-Base interactions energy: -390.915 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.012 local terms energy: -167.701287 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -558.727931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.727931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.854243 (E_RNA) where: Base-Base interactions energy: -399.885 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.001 local terms energy: -158.968614 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -48.660 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: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -554.508650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073987 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.245 local terms energy: -156.534398 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -49.652 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -544.888162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.888162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.166339 (E_RNA) where: Base-Base interactions energy: -394.267 where: short stacking energy: -148.002 Base-Backbone interact. energy: -0.042 local terms energy: -150.857402 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -49.328 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -534.283776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.283776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.832491 (E_RNA) where: Base-Base interactions energy: -379.524 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.157 local terms energy: -155.612801 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -528.626032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.626032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.233816 (E_RNA) where: Base-Base interactions energy: -379.882 where: short stacking energy: -142.924 Base-Backbone interact. energy: -0.003 local terms energy: -149.730906 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -501.889102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.889102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.024702 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.003 local terms energy: -129.419745 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -47.408 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: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -506.954403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.954403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.397071 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.001 local terms energy: -128.970491 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -413.873634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.873634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.672226 (E_RNA) where: Base-Base interactions energy: -293.796 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.150 local terms energy: -126.725951 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 6.799 (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: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -558.227928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.227928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562091 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.005 local terms energy: -159.404243 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -564.382689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.382689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.747664 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -153.253 Base-Backbone interact. energy: -0.003 local terms energy: -161.349783 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -549.005101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.005101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500390 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.014 local terms energy: -154.792696 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.448 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -556.124579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.124579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.412563 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.006 local terms energy: -159.810780 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -544.531638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.531638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.979419 (E_RNA) where: Base-Base interactions energy: -385.274 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.001 local terms energy: -159.704422 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.279 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -540.678348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.678348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.427308 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.013 local terms energy: -147.967378 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.758 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: 303 Temperature: 1.200000 Total energy: -531.810979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.810979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.133878 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -147.276 Base-Backbone interact. energy: 1.444 local terms energy: -147.299015 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -505.642734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.642734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.305841 (E_RNA) where: Base-Base interactions energy: -370.910 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.168 local terms energy: -137.557519 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -512.464242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.464242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.781712 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -138.784 Base-Backbone interact. energy: -0.001 local terms energy: -136.808402 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.277 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -387.256974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.256974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.321853 (E_RNA) where: Base-Base interactions energy: -290.141 where: short stacking energy: -99.492 Base-Backbone interact. energy: 0.944 local terms energy: -107.125411 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -581.528462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.528462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.160037 (E_RNA) where: Base-Base interactions energy: -414.462 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.047 local terms energy: -167.650899 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -562.440916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.440916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.979141 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.123 local terms energy: -170.622301 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -560.201476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.473190 (E_RNA) where: Base-Base interactions energy: -388.814 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.198 local terms energy: -171.460837 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.886 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -547.867714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.867714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.490797 (E_RNA) where: Base-Base interactions energy: -399.131 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.012 local terms energy: -149.348185 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -47.973 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -551.137384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.137384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.892988 (E_RNA) where: Base-Base interactions energy: -399.271 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.009 local terms energy: -152.613613 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -536.158221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.158221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.733329 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -145.460 Base-Backbone interact. energy: 1.134 local terms energy: -153.837553 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.524 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: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -519.538084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.538084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.863451 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.004 local terms energy: -138.476611 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -528.375635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.375635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.645557 (E_RNA) where: Base-Base interactions energy: -387.380 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.002 local terms energy: -143.346159 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -512.855527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.855527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.507648 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.002 local terms energy: -138.488240 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -47.120 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: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -398.729653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.729653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.771071 (E_RNA) where: Base-Base interactions energy: -298.607 where: short stacking energy: -98.024 Base-Backbone interact. energy: -0.043 local terms energy: -104.121123 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -576.600739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.600739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.893113 (E_RNA) where: Base-Base interactions energy: -409.680 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.042 local terms energy: -167.171134 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -560.975806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.975806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.455331 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.001 local terms energy: -150.290665 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -50.114 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: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -547.845178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.845178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.638031 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.001 local terms energy: -151.258488 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -545.191049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.191049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.438644 (E_RNA) where: Base-Base interactions energy: -393.113 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.020 local terms energy: -152.305916 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.723 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -537.148637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.148637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.647020 (E_RNA) where: Base-Base interactions energy: -387.916 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.004 local terms energy: -150.726996 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -531.602275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.602275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.537767 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.001 local terms energy: -144.281905 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -506.036811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.036811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.226824 (E_RNA) where: Base-Base interactions energy: -371.594 where: short stacking energy: -139.039 Base-Backbone interact. energy: -0.012 local terms energy: -135.620579 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -517.678914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.678914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.854504 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -143.350 Base-Backbone interact. energy: -0.004 local terms energy: -137.351440 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -513.333426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.333426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.790472 (E_RNA) where: Base-Base interactions energy: -370.583 where: short stacking energy: -137.513 Base-Backbone interact. energy: -0.251 local terms energy: -142.956150 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -386.517158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.517158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.909274 (E_RNA) where: Base-Base interactions energy: -292.245 where: short stacking energy: -104.243 Base-Backbone interact. energy: -0.087 local terms energy: -100.577878 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -573.598600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.720601 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.001 local terms energy: -164.074465 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.000 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -556.891285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.891285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507348 (E_RNA) where: Base-Base interactions energy: -407.054 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.049 local terms energy: -150.404009 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.605 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -553.216691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.216691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519334 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.002 local terms energy: -154.552666 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -544.571315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.571315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.669097 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.001 local terms energy: -150.832341 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -543.789345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.789345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.226379 (E_RNA) where: Base-Base interactions energy: -396.046 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.002 local terms energy: -150.340515 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -530.225920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.225920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.547134 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.001 local terms energy: -157.269678 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -50.154 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -529.758613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.758613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.176504 (E_RNA) where: Base-Base interactions energy: -390.948 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.240 local terms energy: -138.988877 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -48.857 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: 306 Temperature: 1.250000 Total energy: -523.390878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.390878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.863169 (E_RNA) where: Base-Base interactions energy: -380.039 where: short stacking energy: -138.881 Base-Backbone interact. energy: -0.002 local terms energy: -143.822682 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -47.928 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -523.097064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.097064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.612133 (E_RNA) where: Base-Base interactions energy: -377.240 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.241 local terms energy: -146.794557 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -418.948507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.948507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.442412 (E_RNA) where: Base-Base interactions energy: -300.480 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.810 local terms energy: -122.152204 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -573.072888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.072888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.272974 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.212 local terms energy: -165.066777 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -48.257 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -562.890796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.125781 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.000 local terms energy: -159.842889 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -555.726543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.099508 (E_RNA) where: Base-Base interactions energy: -398.657 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.003 local terms energy: -157.439639 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -557.541913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.541913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.979023 (E_RNA) where: Base-Base interactions energy: -396.741 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.048 local terms energy: -161.190255 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -540.020298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.020298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.218387 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.022 local terms energy: -144.663597 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -51.546 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: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -538.323892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.323892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.087557 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.002 local terms energy: -146.316779 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.570 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: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -524.136435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.136435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.369063 (E_RNA) where: Base-Base interactions energy: -384.474 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.592 local terms energy: -139.303735 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -47.031 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: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -529.614788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.614788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.180056 (E_RNA) where: Base-Base interactions energy: -387.703 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.008 local terms energy: -143.469785 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -48.903 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -531.370801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.734114 (E_RNA) where: Base-Base interactions energy: -382.743 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.001 local terms energy: -148.990645 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -50.645 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -423.763648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.763648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.282806 (E_RNA) where: Base-Base interactions energy: -308.858 where: short stacking energy: -106.328 Base-Backbone interact. energy: 1.918 local terms energy: -120.343044 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -569.516932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.516932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790632 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.002 local terms energy: -166.448221 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -563.985686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.985686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170797 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.001 local terms energy: -158.512373 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -48.281 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -560.894671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.894671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725273 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.059 local terms energy: -171.147895 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.384 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: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -552.028635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.517567 (E_RNA) where: Base-Base interactions energy: -399.425 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.001 local terms energy: -153.091480 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -532.973299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.973299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.263029 (E_RNA) where: Base-Base interactions energy: -393.949 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.110 local terms energy: -139.204474 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.060 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -529.612094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986742 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.003 local terms energy: -135.267461 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -535.720611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.720611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.191854 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.222 local terms energy: -142.365941 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -529.098898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.366397 (E_RNA) where: Base-Base interactions energy: -387.637 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.123 local terms energy: -141.606381 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -47.269 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -512.896160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.896160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.813137 (E_RNA) where: Base-Base interactions energy: -380.309 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.003 local terms energy: -133.501994 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.439 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -451.978223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.978223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.743696 (E_RNA) where: Base-Base interactions energy: -335.065 where: short stacking energy: -120.902 Base-Backbone interact. energy: 0.090 local terms energy: -120.768691 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -567.907799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.443981 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.001 local terms energy: -157.344454 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -52.191 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: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -566.422985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.422985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.827023 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.001 local terms energy: -165.175898 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -50.110 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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -563.665693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.665693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.832913 (E_RNA) where: Base-Base interactions energy: -400.432 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.283 local terms energy: -163.117928 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.591 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: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -560.234079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.234079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.310279 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.004 local terms energy: -154.137150 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -540.400874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.400874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523536 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.003 local terms energy: -148.471078 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -48.244 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -535.989666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.989666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567516 (E_RNA) where: Base-Base interactions energy: -391.535 where: short stacking energy: -145.684 Base-Backbone interact. energy: -0.004 local terms energy: -146.652553 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -527.934842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.934842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.643276 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.001 local terms energy: -146.192847 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -507.763449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.763449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.201024 (E_RNA) where: Base-Base interactions energy: -377.955 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.001 local terms energy: -130.244381 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -507.759667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.759667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.992287 (E_RNA) where: Base-Base interactions energy: -375.534 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.003 local terms energy: -132.455210 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.033 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -439.487661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.487661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.397559 (E_RNA) where: Base-Base interactions energy: -333.515 where: short stacking energy: -116.690 Base-Backbone interact. energy: 2.697 local terms energy: -111.578838 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -582.403248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.403248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.720728 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.003 local terms energy: -166.096070 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.073 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -561.377105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.377105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.084748 (E_RNA) where: Base-Base interactions energy: -400.975 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.001 local terms energy: -161.108039 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.225 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: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -556.638419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.638419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838020 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.050 local terms energy: -166.810504 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -558.877186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.877186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151931 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.001 local terms energy: -155.915787 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.472 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -524.802720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.802720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.554308 (E_RNA) where: Base-Base interactions energy: -385.503 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.349 local terms energy: -139.701915 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -532.149846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.149846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.861180 (E_RNA) where: Base-Base interactions energy: -385.748 where: short stacking energy: -143.270 Base-Backbone interact. energy: 0.073 local terms energy: -147.186041 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -531.439539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.439539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.651186 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -138.989 Base-Backbone interact. energy: -0.002 local terms energy: -151.919751 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.074 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -525.740983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.740983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.073121 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -141.243 Base-Backbone interact. energy: -0.007 local terms energy: -146.082934 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -47.704 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: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -513.586304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.586304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.196541 (E_RNA) where: Base-Base interactions energy: -372.340 where: short stacking energy: -144.131 Base-Backbone interact. energy: -0.082 local terms energy: -145.558264 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -461.706930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.706930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.903520 (E_RNA) where: Base-Base interactions energy: -340.337 where: short stacking energy: -124.790 Base-Backbone interact. energy: 2.837 local terms energy: -126.403581 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -572.998564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.290062 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.001 local terms energy: -161.613353 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -51.278 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: 311 Temperature: 0.950000 Total energy: -570.024363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.292964 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.001 local terms energy: -162.173240 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -550.444851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.444851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.311259 (E_RNA) where: Base-Base interactions energy: -395.307 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.246 local terms energy: -155.758850 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -550.198007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.198007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.742351 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.002 local terms energy: -147.932805 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -50.394 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: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -539.489320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.489320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.689606 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.009 local terms energy: -141.462470 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -527.494416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.494416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.997941 (E_RNA) where: Base-Base interactions energy: -386.440 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.003 local terms energy: -141.555580 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -47.793 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: 311 Temperature: 1.200000 Total energy: -532.763576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.763576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.395337 (E_RNA) where: Base-Base interactions energy: -390.956 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.009 local terms energy: -142.429760 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -528.561605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.993383 (E_RNA) where: Base-Base interactions energy: -385.627 where: short stacking energy: -147.061 Base-Backbone interact. energy: -0.007 local terms energy: -144.104848 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -513.324669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.324669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.016233 (E_RNA) where: Base-Base interactions energy: -373.802 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.007 local terms energy: -140.489660 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -448.757191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.757191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.681064 (E_RNA) where: Base-Base interactions energy: -328.460 where: short stacking energy: -114.449 Base-Backbone interact. energy: -0.616 local terms energy: -121.605289 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -574.509616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.896268 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.283 local terms energy: -163.399167 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -52.122 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -560.929038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.929038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188608 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.000 local terms energy: -165.567362 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -566.296567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.296567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.466360 (E_RNA) where: Base-Base interactions energy: -403.226 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.001 local terms energy: -163.239601 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.796 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: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -538.221978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.221978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.407205 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.002 local terms energy: -140.866877 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -532.748990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.748990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.903322 (E_RNA) where: Base-Base interactions energy: -381.114 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.021 local terms energy: -155.187785 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -546.033872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.033872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723064 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -149.600 Base-Backbone interact. energy: -0.010 local terms energy: -158.366206 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -515.301301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.301301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.626551 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.241 local terms energy: -131.516338 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -520.164083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.164083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.522083 (E_RNA) where: Base-Base interactions energy: -376.387 where: short stacking energy: -140.684 Base-Backbone interact. energy: -0.017 local terms energy: -144.118339 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -49.416 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -504.335236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.335236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806614 (E_RNA) where: Base-Base interactions energy: -381.828 where: short stacking energy: -139.831 Base-Backbone interact. energy: -0.010 local terms energy: -124.237127 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -421.654312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.654312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.061698 (E_RNA) where: Base-Base interactions energy: -315.366 where: short stacking energy: -112.939 Base-Backbone interact. energy: 1.227 local terms energy: -110.921870 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -576.738946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.738946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.910015 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.004 local terms energy: -168.708084 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -53.031 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -566.037837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.037837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.449170 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.002 local terms energy: -159.198421 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -50.888 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -556.828830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.828830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.899859 (E_RNA) where: Base-Base interactions energy: -403.601 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.001 local terms energy: -153.297349 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -541.917523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.456628 (E_RNA) where: Base-Base interactions energy: -401.456 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.003 local terms energy: -140.997171 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -47.749 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -550.030514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.030514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.279333 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.000 local terms energy: -154.378440 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -47.447 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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -521.875661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.875661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.686618 (E_RNA) where: Base-Base interactions energy: -384.849 where: short stacking energy: -145.715 Base-Backbone interact. energy: -0.009 local terms energy: -139.050901 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -531.556032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.556032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.009088 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.006 local terms energy: -140.595366 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -518.458607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.458607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.555193 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.003 local terms energy: -141.908795 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -521.840711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.840711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934150 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.010 local terms energy: -145.322705 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -435.454016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.454016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.592800 (E_RNA) where: Base-Base interactions energy: -323.541 where: short stacking energy: -112.708 Base-Backbone interact. energy: 3.159 local terms energy: -118.853396 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -569.365869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.365869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.673356 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -149.594 Base-Backbone interact. energy: -0.002 local terms energy: -168.464941 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -564.718049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.108414 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.000 local terms energy: -161.967398 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -48.193 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -557.228192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.228192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.531754 (E_RNA) where: Base-Base interactions energy: -396.631 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.000 local terms energy: -160.900429 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.429 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: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -550.095699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.787922 (E_RNA) where: Base-Base interactions energy: -398.879 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.001 local terms energy: -151.908337 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.231 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: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -523.646481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.646481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.091918 (E_RNA) where: Base-Base interactions energy: -372.545 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.131 local terms energy: -151.825804 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -527.043603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.043603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.236983 (E_RNA) where: Base-Base interactions energy: -375.639 where: short stacking energy: -140.724 Base-Backbone interact. energy: 0.468 local terms energy: -152.065220 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -48.353 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -533.959031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.959031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.489955 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.031 local terms energy: -152.470987 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -526.557929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.557929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.269799 (E_RNA) where: Base-Base interactions energy: -386.258 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.012 local terms energy: -140.999462 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -51.003 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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -506.378935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.378935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.145211 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -138.126 Base-Backbone interact. energy: -0.013 local terms energy: -130.419389 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -425.116036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.116036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.040663 (E_RNA) where: Base-Base interactions energy: -315.926 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.346 local terms energy: -111.769255 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -37.084 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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -571.204122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.204122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.334971 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.001 local terms energy: -160.605492 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -555.400371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822493 (E_RNA) where: Base-Base interactions energy: -396.296 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.212 local terms energy: -159.314164 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.783 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -562.225962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.225962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.646389 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.000 local terms energy: -155.311317 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -537.384827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.384827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.893890 (E_RNA) where: Base-Base interactions energy: -395.655 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.002 local terms energy: -142.236913 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -48.191 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -548.460995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.460995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.004485 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.051 local terms energy: -163.466010 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.555 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: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -536.516569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.516569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.874884 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.008 local terms energy: -144.710585 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -522.141639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.141639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.627525 (E_RNA) where: Base-Base interactions energy: -377.222 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.158 local terms energy: -145.246626 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -48.555 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: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -514.378596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.378596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.566070 (E_RNA) where: Base-Base interactions energy: -371.720 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.003 local terms energy: -143.003693 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -512.898381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.898381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.337847 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.001 local terms energy: -127.355397 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -46.781 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -433.322660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.322660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.435516 (E_RNA) where: Base-Base interactions energy: -314.065 where: short stacking energy: -108.498 Base-Backbone interact. energy: -1.042 local terms energy: -120.328305 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -559.820557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.130431 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.000 local terms energy: -160.032792 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -569.079447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.303666 (E_RNA) where: Base-Base interactions energy: -412.135 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.001 local terms energy: -157.167341 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -52.260 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -562.875239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.875239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.115388 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.000 local terms energy: -156.700082 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -546.210154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.210154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583126 (E_RNA) where: Base-Base interactions energy: -396.343 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.010 local terms energy: -150.230670 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -48.353 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -545.140044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.140044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.419538 (E_RNA) where: Base-Base interactions energy: -387.764 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.009 local terms energy: -157.645965 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -535.739332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.739332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.227785 (E_RNA) where: Base-Base interactions energy: -392.993 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.003 local terms energy: -143.231923 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -530.958014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.958014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.270665 (E_RNA) where: Base-Base interactions energy: -386.222 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.010 local terms energy: -147.446744 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -532.684559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.684559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.872597 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.158 local terms energy: -147.599191 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -523.376961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.376961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.485498 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.004 local terms energy: -134.149891 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -434.373709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.373709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.395231 (E_RNA) where: Base-Base interactions energy: -318.904 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.792 local terms energy: -117.698720 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -567.364661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.364661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.589352 (E_RNA) where: Base-Base interactions energy: -402.247 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.309 local terms energy: -166.032955 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -569.461230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.461230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674210 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.042 local terms energy: -158.248392 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.625 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: 317 Temperature: 1.000000 Total energy: -562.876942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.876942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.075751 (E_RNA) where: Base-Base interactions energy: -401.906 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.003 local terms energy: -161.166997 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -553.237480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410208 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.001 local terms energy: -158.384212 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -544.837051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.837051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.387016 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.014 local terms energy: -152.082553 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.565 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: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -527.281270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.281270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.479148 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.046 local terms energy: -133.438349 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.568 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -523.079102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.079102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.995539 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.003 local terms energy: -134.235853 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -517.546754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.546754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.046562 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -138.298 Base-Backbone interact. energy: -0.001 local terms energy: -148.662973 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -48.082 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -516.018381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.018381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.219293 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -135.081 Base-Backbone interact. energy: -0.001 local terms energy: -150.359574 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 1.201 (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: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -445.589288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.589288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.211619 (E_RNA) where: Base-Base interactions energy: -331.624 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.349 local terms energy: -119.238661 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -581.301633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.301633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.592429 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.002 local terms energy: -168.680331 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -565.083931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.354447 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.000 local terms energy: -162.788698 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.358 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: 318 Temperature: 1.000000 Total energy: -563.268467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.268467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.547164 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.241 local terms energy: -157.348201 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -549.633937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.878903 (E_RNA) where: Base-Base interactions energy: -394.031 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.002 local terms energy: -155.845884 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.631 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -538.008962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.008962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.486329 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.005 local terms energy: -139.919796 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -46.660 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: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -526.491294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.491294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866983 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -145.121 Base-Backbone interact. energy: -0.138 local terms energy: -140.467968 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -530.303958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.303958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.884507 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -137.557 Base-Backbone interact. energy: -0.001 local terms energy: -152.093842 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.720 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -522.479441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.479441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.340970 (E_RNA) where: Base-Base interactions energy: -387.203 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.001 local terms energy: -136.137204 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -47.736 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -508.264646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.264646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.722002 (E_RNA) where: Base-Base interactions energy: -371.201 where: short stacking energy: -137.713 Base-Backbone interact. energy: -0.005 local terms energy: -137.516281 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -464.307137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.307137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.765762 (E_RNA) where: Base-Base interactions energy: -344.289 where: short stacking energy: -120.108 Base-Backbone interact. energy: 3.979 local terms energy: -126.455071 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -574.144285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.144285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.441366 (E_RNA) where: Base-Base interactions energy: -408.374 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.001 local terms energy: -166.066595 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -564.808567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.808567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480736 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.165 local terms energy: -164.570114 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -556.199408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.199408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.410809 (E_RNA) where: Base-Base interactions energy: -404.488 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.412 local terms energy: -151.510960 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -549.808172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.772147 (E_RNA) where: Base-Base interactions energy: -405.793 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.001 local terms energy: -144.977943 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -51.349 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: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -542.017109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.017109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.435056 (E_RNA) where: Base-Base interactions energy: -383.522 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.001 local terms energy: -158.958513 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -534.705684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.705684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.464743 (E_RNA) where: Base-Base interactions energy: -389.864 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.002 local terms energy: -145.598417 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -522.570106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.570106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.045900 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -144.854 Base-Backbone interact. energy: -0.002 local terms energy: -134.722762 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -519.075123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.075123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.232338 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.015 local terms energy: -142.372789 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -47.547 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: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -512.553900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.553900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131778 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -142.783 Base-Backbone interact. energy: -0.000 local terms energy: -139.053099 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -48.604 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -461.460618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.460618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.379749 (E_RNA) where: Base-Base interactions energy: -344.496 where: short stacking energy: -125.875 Base-Backbone interact. energy: 1.955 local terms energy: -123.838439 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -580.005779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.005779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.393219 (E_RNA) where: Base-Base interactions energy: -412.069 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.001 local terms energy: -168.323861 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -51.278 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -557.917495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.917495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658627 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.001 local terms energy: -162.593998 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -48.267 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: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -561.259200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.259200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.419622 (E_RNA) where: Base-Base interactions energy: -390.267 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.587 local terms energy: -170.565746 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -551.776026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.776026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030248 (E_RNA) where: Base-Base interactions energy: -405.242 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.005 local terms energy: -146.783457 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -49.311 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -547.463194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.463194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.280218 (E_RNA) where: Base-Base interactions energy: -386.683 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.162 local terms energy: -161.434865 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -534.710905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.710905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.876227 (E_RNA) where: Base-Base interactions energy: -386.285 where: short stacking energy: -143.429 Base-Backbone interact. energy: -0.124 local terms energy: -148.467928 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -48.245 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -527.272419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.272419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.297956 (E_RNA) where: Base-Base interactions energy: -389.561 where: short stacking energy: -149.404 Base-Backbone interact. energy: -0.260 local terms energy: -138.477086 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -527.745945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.745945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519796 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.281 local terms energy: -145.428727 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -507.865726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.865726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.332093 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.007 local terms energy: -130.468488 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -47.634 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: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -448.384377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.384377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.011078 (E_RNA) where: Base-Base interactions energy: -332.934 where: short stacking energy: -113.944 Base-Backbone interact. energy: 6.372 local terms energy: -123.449241 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -572.216452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.216452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447015 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.010 local terms energy: -169.088105 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -51.320 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -571.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.082119 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.000 local terms energy: -156.542434 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -51.396 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -558.778858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.778858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.961708 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.240 local terms energy: -162.720694 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -555.046432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.453376 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.002 local terms energy: -155.582896 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.013 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: 321 Temperature: 1.100000 Total energy: -542.494048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.494048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.241787 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.000 local terms energy: -155.902520 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.734 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -544.300205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.300205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.447348 (E_RNA) where: Base-Base interactions energy: -387.722 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.003 local terms energy: -157.722083 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -518.062071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.062071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.433466 (E_RNA) where: Base-Base interactions energy: -383.534 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.002 local terms energy: -134.898019 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -48.950 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: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -519.702342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.702342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.033888 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.011 local terms energy: -140.605801 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -519.909471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.909471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.120780 (E_RNA) where: Base-Base interactions energy: -378.721 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.016 local terms energy: -141.383566 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.732 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -446.281649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.281649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.431315 (E_RNA) where: Base-Base interactions energy: -335.252 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.813 local terms energy: -113.765651 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -572.210128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.520407 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.290 local terms energy: -167.300854 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.138 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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -566.674629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.674629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393167 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.012 local terms energy: -161.878831 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.942 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -558.949500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.949500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506461 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.001 local terms energy: -155.574457 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -555.735922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.735922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.255741 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.002 local terms energy: -155.826709 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -47.342 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -539.836022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.836022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.105882 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.009 local terms energy: -147.333122 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.442 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -530.038642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.038642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.450245 (E_RNA) where: Base-Base interactions energy: -378.185 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.002 local terms energy: -152.263624 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -50.533 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: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -529.371229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.371229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.603575 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.239 local terms energy: -142.772671 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -515.814139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.814139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.521814 (E_RNA) where: Base-Base interactions energy: -375.440 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.123 local terms energy: -140.958431 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -45.935 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: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -512.978984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.978984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.668001 (E_RNA) where: Base-Base interactions energy: -366.090 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.001 local terms energy: -147.576670 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.837 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -419.694508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.694508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.853045 (E_RNA) where: Base-Base interactions energy: -308.150 where: short stacking energy: -115.158 Base-Backbone interact. energy: -1.515 local terms energy: -113.187540 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -572.322241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762403 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.122 local terms energy: -163.604769 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -565.660244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.660244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801539 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.001 local terms energy: -160.018965 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -51.140 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -560.700324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160386 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.044 local terms energy: -157.638947 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.592 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -559.259227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.259227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496484 (E_RNA) where: Base-Base interactions energy: -400.223 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.780 local terms energy: -158.492688 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.358 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -538.439023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.439023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.670183 (E_RNA) where: Base-Base interactions energy: -392.163 where: short stacking energy: -145.717 Base-Backbone interact. energy: 0.090 local terms energy: -147.015662 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -541.533168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.533168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.950959 (E_RNA) where: Base-Base interactions energy: -388.330 where: short stacking energy: -143.137 Base-Backbone interact. energy: -0.012 local terms energy: -153.993182 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -529.056946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.056946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.506018 (E_RNA) where: Base-Base interactions energy: -385.969 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.003 local terms energy: -143.533801 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -525.884189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.884189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.159065 (E_RNA) where: Base-Base interactions energy: -378.931 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.001 local terms energy: -147.226716 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.136 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -518.625220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.625220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.866992 (E_RNA) where: Base-Base interactions energy: -379.897 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.001 local terms energy: -138.969530 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.135 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -417.459446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.459446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.047262 (E_RNA) where: Base-Base interactions energy: -304.052 where: short stacking energy: -107.172 Base-Backbone interact. energy: -0.425 local terms energy: -116.569893 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -33.710 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: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -572.612237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.612237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752995 (E_RNA) where: Base-Base interactions energy: -410.524 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.002 local terms energy: -162.227474 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.857 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: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -557.886393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.886393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.368573 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.001 local terms energy: -153.062037 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -557.351715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.351715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.742413 (E_RNA) where: Base-Base interactions energy: -400.284 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.043 local terms energy: -157.758011 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -558.029012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.029012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.394853 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.002 local terms energy: -164.879665 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.498 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: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -540.148332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.148332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022366 (E_RNA) where: Base-Base interactions energy: -380.461 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.001 local terms energy: -160.896498 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -536.735851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.735851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.374897 (E_RNA) where: Base-Base interactions energy: -386.094 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.699 local terms energy: -150.581881 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -51.431 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: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -534.086798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.086798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.477000 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.045 local terms energy: -140.680589 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -509.761108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.761108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.551549 (E_RNA) where: Base-Base interactions energy: -380.076 where: short stacking energy: -144.147 Base-Backbone interact. energy: -0.015 local terms energy: -130.460345 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -517.865342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.865342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.466596 (E_RNA) where: Base-Base interactions energy: -370.923 where: short stacking energy: -140.066 Base-Backbone interact. energy: -0.723 local terms energy: -146.820593 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.264 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: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -445.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.931703 (E_RNA) where: Base-Base interactions energy: -329.625 where: short stacking energy: -118.337 Base-Backbone interact. energy: 0.349 local terms energy: -121.655742 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -568.275504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.275504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508401 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.331 local terms energy: -156.698420 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -568.296789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828543 (E_RNA) where: Base-Base interactions energy: -405.011 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.005 local terms energy: -163.943983 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -553.626352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.626352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.777906 (E_RNA) where: Base-Base interactions energy: -396.378 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.006 local terms energy: -157.394527 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.064 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: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -560.248425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.248425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.507539 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.004 local terms energy: -163.106746 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -49.122 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: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -547.001739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.001739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.318516 (E_RNA) where: Base-Base interactions energy: -386.170 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.017 local terms energy: -161.229011 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -542.518354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.518354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.912293 (E_RNA) where: Base-Base interactions energy: -392.179 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.001 local terms energy: -150.732262 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.290 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: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -527.214806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.518122 (E_RNA) where: Base-Base interactions energy: -386.848 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.002 local terms energy: -140.668284 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -48.560 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: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -515.929834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.929834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.079472 (E_RNA) where: Base-Base interactions energy: -369.506 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.596 local terms energy: -145.977593 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -46.893 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -507.642021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.642021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.816500 (E_RNA) where: Base-Base interactions energy: -377.278 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.178 local terms energy: -130.360811 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -46.631 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -422.487129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.487129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.194398 (E_RNA) where: Base-Base interactions energy: -319.825 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.515 local terms energy: -106.853890 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -572.594082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.594082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.897860 (E_RNA) where: Base-Base interactions energy: -408.735 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.001 local terms energy: -164.161117 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -47.601 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -570.395903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.914223 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.004 local terms energy: -168.921582 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -554.942143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.942143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572466 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.009 local terms energy: -159.339124 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.832 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -553.979150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.424335 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.000 local terms energy: -156.516509 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -535.793554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.793554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.984832 (E_RNA) where: Base-Base interactions energy: -383.704 where: short stacking energy: -141.112 Base-Backbone interact. energy: -0.002 local terms energy: -152.278167 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.304 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -537.059590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497635 (E_RNA) where: Base-Base interactions energy: -394.573 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.509 local terms energy: -142.415104 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -522.277154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.277154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.780450 (E_RNA) where: Base-Base interactions energy: -390.022 where: short stacking energy: -146.099 Base-Backbone interact. energy: -0.002 local terms energy: -132.756565 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.500 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: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -520.501925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.501925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.689652 (E_RNA) where: Base-Base interactions energy: -382.273 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.022 local terms energy: -139.809354 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -512.381858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.381858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.544402 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -153.794 Base-Backbone interact. energy: 0.295 local terms energy: -123.632153 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -48.293 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -451.324847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.324847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.964880 (E_RNA) where: Base-Base interactions energy: -333.897 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.596 local terms energy: -119.273768 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -575.856792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.856792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181809 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.045 local terms energy: -170.800521 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -49.174 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -561.914240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.151889 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.634 local terms energy: -164.420944 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.084 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -555.755294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.755294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.004800 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.002 local terms energy: -153.175127 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -48.513 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: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -549.504997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.701944 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.001 local terms energy: -160.910248 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -544.327012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.327012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760149 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.001 local terms energy: -146.946018 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -561.528602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.528602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.719268 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.239 local terms energy: -163.140134 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -49.723 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: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -522.857742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.857742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.232912 (E_RNA) where: Base-Base interactions energy: -386.429 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.001 local terms energy: -136.802971 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.221 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -513.927334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.927334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.619105 (E_RNA) where: Base-Base interactions energy: -376.682 where: short stacking energy: -140.091 Base-Backbone interact. energy: -0.582 local terms energy: -137.354416 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -520.075643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.075643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.522270 (E_RNA) where: Base-Base interactions energy: -372.209 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.011 local terms energy: -148.302407 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -435.839125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.839125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.473908 (E_RNA) where: Base-Base interactions energy: -320.799 where: short stacking energy: -113.175 Base-Backbone interact. energy: -0.415 local terms energy: -117.259409 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -569.994629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.465060 (E_RNA) where: Base-Base interactions energy: -403.172 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.001 local terms energy: -167.292165 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -575.820081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.820081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908753 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.126 local terms energy: -172.722447 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -562.239954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.239954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305658 (E_RNA) where: Base-Base interactions energy: -403.285 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.002 local terms energy: -159.018995 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -51.892 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: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -552.997669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.997669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653061 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.001 local terms energy: -151.508311 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -49.619 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -548.355958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.355958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781921 (E_RNA) where: Base-Base interactions energy: -405.023 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.012 local terms energy: -143.996183 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.426 (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: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -544.975956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.535099 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -154.734 Base-Backbone interact. energy: -0.003 local terms energy: -154.525319 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -537.172310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.172310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389460 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.003 local terms energy: -146.312602 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -48.222 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: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -535.155532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.155532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.416118 (E_RNA) where: Base-Base interactions energy: -394.743 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.004 local terms energy: -140.668642 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -49.849 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -482.966568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.966568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.941829 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.006 local terms energy: -118.888977 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -446.287841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.287841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.949491 (E_RNA) where: Base-Base interactions energy: -322.071 where: short stacking energy: -113.691 Base-Backbone interact. energy: 2.947 local terms energy: -129.824916 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -568.770162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.770162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268966 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.000 local terms energy: -168.799131 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -51.401 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: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -567.924519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.924519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.023704 (E_RNA) where: Base-Base interactions energy: -406.293 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.001 local terms energy: -161.730305 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.659 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: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -562.820807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.820807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.398030 (E_RNA) where: Base-Base interactions energy: -390.687 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.047 local terms energy: -172.663910 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.712 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: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -551.460873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.460873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.461864 (E_RNA) where: Base-Base interactions energy: -389.564 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.017 local terms energy: -162.880230 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -536.790466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.790466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.221044 (E_RNA) where: Base-Base interactions energy: -387.227 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.001 local terms energy: -149.992924 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -46.727 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -538.495019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.495019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.910740 (E_RNA) where: Base-Base interactions energy: -394.126 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.005 local terms energy: -144.780184 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -47.490 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: 329 Temperature: 1.200000 Total energy: -519.760193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.760193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254279 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.015 local terms energy: -137.370786 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -525.268368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.268368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.869114 (E_RNA) where: Base-Base interactions energy: -382.271 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.003 local terms energy: -143.595049 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.573 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -515.265823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.081618 (E_RNA) where: Base-Base interactions energy: -373.336 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.212 local terms energy: -142.533616 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -442.415620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.415620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.062974 (E_RNA) where: Base-Base interactions energy: -324.807 where: short stacking energy: -110.097 Base-Backbone interact. energy: 2.888 local terms energy: -124.157053 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -563.135011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.135011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301007 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.240 local terms energy: -154.537741 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -556.129698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.129698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.530560 (E_RNA) where: Base-Base interactions energy: -401.564 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.005 local terms energy: -154.961571 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -47.275 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: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -563.259830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352814 (E_RNA) where: Base-Base interactions energy: -396.683 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.000 local terms energy: -166.669332 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -547.055553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.055553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.414365 (E_RNA) where: Base-Base interactions energy: -394.109 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.044 local terms energy: -153.261072 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -541.729859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.729859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.136539 (E_RNA) where: Base-Base interactions energy: -397.881 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.001 local terms energy: -144.254938 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -524.476892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.476892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.112786 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -143.803 Base-Backbone interact. energy: -0.005 local terms energy: -142.787346 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -44.928 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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -529.192856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.192856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.406134 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.006 local terms energy: -141.513106 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -48.921 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: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -518.723807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.723807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.651710 (E_RNA) where: Base-Base interactions energy: -371.074 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.001 local terms energy: -148.698681 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -517.517797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.517797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.177243 (E_RNA) where: Base-Base interactions energy: -384.767 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.181 local terms energy: -133.229100 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.878 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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -449.545358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.545358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.735694 (E_RNA) where: Base-Base interactions energy: -312.706 where: short stacking energy: -119.966 Base-Backbone interact. energy: 1.585 local terms energy: -140.615136 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -41.887 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: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -563.222504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.222504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381534 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.044 local terms energy: -155.937555 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -571.215816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.215816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.600619 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.008 local terms energy: -162.935481 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -51.119 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -563.428792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.428792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.685514 (E_RNA) where: Base-Base interactions energy: -400.968 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.045 local terms energy: -162.672165 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -556.505865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.505865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641773 (E_RNA) where: Base-Base interactions energy: -399.753 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.002 local terms energy: -156.886815 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -51.223 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: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -545.093423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.093423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.797635 (E_RNA) where: Base-Base interactions energy: -394.444 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.002 local terms energy: -151.351954 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -47.666 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: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -533.526388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.526388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.279750 (E_RNA) where: Base-Base interactions energy: -377.710 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.029 local terms energy: -156.541132 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -536.486019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.486019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.867075 (E_RNA) where: Base-Base interactions energy: -384.025 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.003 local terms energy: -152.839613 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -520.218200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.218200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.556564 (E_RNA) where: Base-Base interactions energy: -379.524 where: short stacking energy: -131.326 Base-Backbone interact. energy: -0.014 local terms energy: -141.018807 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -46.830 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: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -516.977165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.977165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.296972 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.042 local terms energy: -141.272490 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -443.547674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.547674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.451189 (E_RNA) where: Base-Base interactions energy: -335.081 where: short stacking energy: -109.536 Base-Backbone interact. energy: 1.839 local terms energy: -116.333122 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -575.345938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.625657 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.001 local terms energy: -166.759620 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -49.759 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -564.414596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.414596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481626 (E_RNA) where: Base-Base interactions energy: -405.629 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.001 local terms energy: -158.852067 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -562.222627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.499073 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.013 local terms energy: -160.991025 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -50.844 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -542.593325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.593325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.727679 (E_RNA) where: Base-Base interactions energy: -396.302 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.004 local terms energy: -146.421689 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -48.403 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: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -546.698160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.698160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.876708 (E_RNA) where: Base-Base interactions energy: -394.792 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.000 local terms energy: -152.083979 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -532.355945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.355945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.892582 (E_RNA) where: Base-Base interactions energy: -387.862 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.002 local terms energy: -145.029075 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -47.743 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: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -540.225031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.225031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.529316 (E_RNA) where: Base-Base interactions energy: -386.781 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.002 local terms energy: -155.597195 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -515.796880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.796880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.874958 (E_RNA) where: Base-Base interactions energy: -370.748 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.400 local terms energy: -145.727350 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -435.008659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.008659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.334799 (E_RNA) where: Base-Base interactions energy: -317.058 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.141 local terms energy: -123.921297 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -516.453146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.453146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083802 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.002 local terms energy: -140.430541 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -571.472176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.472176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646270 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.000 local terms energy: -158.233735 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -52.135 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -561.372017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.372017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.802788 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.001 local terms energy: -151.114258 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -558.269265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.269265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.636020 (E_RNA) where: Base-Base interactions energy: -399.135 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.004 local terms energy: -159.496782 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -557.367521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830631 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.003 local terms energy: -165.361825 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.694 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -556.794163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.017939 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.001 local terms energy: -153.498126 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -48.801 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: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -525.601697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.601697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.721588 (E_RNA) where: Base-Base interactions energy: -384.754 where: short stacking energy: -146.087 Base-Backbone interact. energy: -0.004 local terms energy: -142.113986 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -529.806114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.806114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.139953 (E_RNA) where: Base-Base interactions energy: -384.349 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.600 local terms energy: -145.190282 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.092 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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -519.125796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.349688 (E_RNA) where: Base-Base interactions energy: -380.583 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.001 local terms energy: -138.765591 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -46.887 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -449.328402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.328402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.439509 (E_RNA) where: Base-Base interactions energy: -321.093 where: short stacking energy: -116.386 Base-Backbone interact. energy: 0.260 local terms energy: -133.606514 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -524.513011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.513011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.170437 (E_RNA) where: Base-Base interactions energy: -384.199 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.004 local terms energy: -141.535030 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -571.925915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.925915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.168105 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.042 local terms energy: -164.113279 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -51.359 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -559.461757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.236898 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.168 local terms energy: -164.204586 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -558.337022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.337022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063477 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.000 local terms energy: -159.192649 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -552.071258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.071258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.813211 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.312 local terms energy: -157.367108 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.043 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -533.165791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.165791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.803915 (E_RNA) where: Base-Base interactions energy: -395.283 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.008 local terms energy: -139.161609 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -535.498303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.498303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.149663 (E_RNA) where: Base-Base interactions energy: -385.103 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.013 local terms energy: -152.450991 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -526.797641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.055049 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -145.576 Base-Backbone interact. energy: 2.634 local terms energy: -146.254010 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.402 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -518.180776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.180776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.070289 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.043 local terms energy: -141.408243 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -519.751177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.751177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.252465 (E_RNA) where: Base-Base interactions energy: -376.040 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.216 local terms energy: -144.707152 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -466.671218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.671218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.694826 (E_RNA) where: Base-Base interactions energy: -338.871 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.204 local terms energy: -128.619799 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -37.159 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: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -569.549909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.714658 (E_RNA) where: Base-Base interactions energy: -408.477 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.002 local terms energy: -161.234920 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -565.700890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.700890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.018639 (E_RNA) where: Base-Base interactions energy: -401.427 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.169 local terms energy: -166.384531 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -557.957230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.957230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128696 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.589 local terms energy: -152.664320 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -541.937254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.937254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.203809 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.002 local terms energy: -157.059684 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -537.110118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.110118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.321204 (E_RNA) where: Base-Base interactions energy: -399.537 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.002 local terms energy: -139.302256 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -532.738994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.738994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.163470 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.001 local terms energy: -141.803104 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -527.391777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.391777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.714857 (E_RNA) where: Base-Base interactions energy: -380.709 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.022 local terms energy: -148.282372 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -525.885308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.885308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.739514 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.001 local terms energy: -141.282286 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -500.554892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.554892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.459019 (E_RNA) where: Base-Base interactions energy: -363.775 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.005 local terms energy: -137.679476 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -439.605175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.605175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.916555 (E_RNA) where: Base-Base interactions energy: -327.159 where: short stacking energy: -104.606 Base-Backbone interact. energy: -0.237 local terms energy: -113.520806 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -33.290 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: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -570.841177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.099477 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.004 local terms energy: -162.656674 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -564.403639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.403639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.108485 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.002 local terms energy: -167.199916 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -554.395140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.395140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.631761 (E_RNA) where: Base-Base interactions energy: -395.688 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.290 local terms energy: -158.654055 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -50.680 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -537.734409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.734409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055534 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.003 local terms energy: -138.825307 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.355 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: 336 Temperature: 1.100000 Total energy: -554.077453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.152417 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.001 local terms energy: -158.751390 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -526.594032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.594032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.449645 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -148.364 Base-Backbone interact. energy: -0.007 local terms energy: -150.403020 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -47.219 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -527.524932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.524932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.829523 (E_RNA) where: Base-Base interactions energy: -383.562 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.003 local terms energy: -144.264410 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -48.727 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: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -534.127008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.127008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.559142 (E_RNA) where: Base-Base interactions energy: -386.403 where: short stacking energy: -141.554 Base-Backbone interact. energy: -0.168 local terms energy: -147.987472 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -48.136 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -498.735936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.735936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.407023 (E_RNA) where: Base-Base interactions energy: -365.703 where: short stacking energy: -136.028 Base-Backbone interact. energy: -0.001 local terms energy: -133.702929 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -442.792918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.792918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.088807 (E_RNA) where: Base-Base interactions energy: -340.165 where: short stacking energy: -124.355 Base-Backbone interact. energy: -0.774 local terms energy: -103.149122 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -574.997725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.997725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159880 (E_RNA) where: Base-Base interactions energy: -408.302 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.003 local terms energy: -166.855193 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -571.372499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.372499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.657985 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.122 local terms energy: -167.438508 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -562.695831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.837236 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.000 local terms energy: -158.109384 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -51.362 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -541.492050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.492050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.944268 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.018 local terms energy: -149.533436 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -47.955 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -539.639797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.639797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.082634 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.026 local terms energy: -150.865585 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.425 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: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -537.301450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.301450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.625318 (E_RNA) where: Base-Base interactions energy: -389.792 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.006 local terms energy: -148.215873 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -519.173848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.173848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.804487 (E_RNA) where: Base-Base interactions energy: -372.437 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.006 local terms energy: -147.361735 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -520.325009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.325009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.681741 (E_RNA) where: Base-Base interactions energy: -378.089 where: short stacking energy: -143.743 Base-Backbone interact. energy: -0.002 local terms energy: -142.591297 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -48.936 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -504.079762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.079762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.979265 (E_RNA) where: Base-Base interactions energy: -371.863 where: short stacking energy: -141.203 Base-Backbone interact. energy: -0.004 local terms energy: -133.565994 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -457.361520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.361520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.814330 (E_RNA) where: Base-Base interactions energy: -337.642 where: short stacking energy: -128.459 Base-Backbone interact. energy: 2.373 local terms energy: -126.545021 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 4.453 (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: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -571.283104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.283104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495118 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.001 local terms energy: -163.685325 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -50.604 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: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -565.649703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.649703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988937 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.043 local terms energy: -154.144671 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -562.708332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.708332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.134471 (E_RNA) where: Base-Base interactions energy: -401.096 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.156 local terms energy: -161.882728 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.890 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -560.231196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.231196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.499629 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.004 local terms energy: -158.518350 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -50.751 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: 338 Temperature: 1.100000 Total energy: -540.719538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.719538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.965254 (E_RNA) where: Base-Base interactions energy: -392.274 where: short stacking energy: -151.618 Base-Backbone interact. energy: -0.003 local terms energy: -148.688206 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -535.341306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.341306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212896 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.003 local terms energy: -153.628565 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.428 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: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -532.435879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.435879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.743606 (E_RNA) where: Base-Base interactions energy: -382.828 where: short stacking energy: -147.315 Base-Backbone interact. energy: -0.027 local terms energy: -149.888376 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -46.990 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: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -522.061634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.061634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.200815 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.008 local terms energy: -139.937868 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -512.074487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.074487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.218087 (E_RNA) where: Base-Base interactions energy: -375.480 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.003 local terms energy: -136.735634 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -46.255 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -436.493186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.493186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.513055 (E_RNA) where: Base-Base interactions energy: -316.268 where: short stacking energy: -113.675 Base-Backbone interact. energy: -0.950 local terms energy: -122.295715 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -574.099537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.099537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.591249 (E_RNA) where: Base-Base interactions energy: -404.437 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.003 local terms energy: -170.150652 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -53.680 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: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -560.745570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.745570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336434 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -155.345 Base-Backbone interact. energy: 0.133 local terms energy: -163.265917 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -562.594309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.594309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915133 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.044 local terms energy: -160.796261 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.979 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: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -552.513892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.513892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.917297 (E_RNA) where: Base-Base interactions energy: -396.116 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.041 local terms energy: -156.760371 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -555.994315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.497721 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.001 local terms energy: -153.801842 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.568 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -538.428309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.428309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795639 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.002 local terms energy: -138.790354 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -49.765 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: 339 Temperature: 1.200000 Total energy: -520.479929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.479929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.805331 (E_RNA) where: Base-Base interactions energy: -376.723 where: short stacking energy: -139.449 Base-Backbone interact. energy: -0.001 local terms energy: -145.082096 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -512.384495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.384495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.721760 (E_RNA) where: Base-Base interactions energy: -381.867 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.051 local terms energy: -131.803448 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -522.044942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.044942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.789841 (E_RNA) where: Base-Base interactions energy: -373.849 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.300 local terms energy: -148.640617 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -47.390 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -449.353036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.353036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.615825 (E_RNA) where: Base-Base interactions energy: -330.998 where: short stacking energy: -125.740 Base-Backbone interact. energy: 0.845 local terms energy: -121.462268 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -567.205840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513950 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.001 local terms energy: -168.075363 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -570.041575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.041575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.335798 (E_RNA) where: Base-Base interactions energy: -413.444 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.001 local terms energy: -156.891156 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.955 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -559.507458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.507458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.649430 (E_RNA) where: Base-Base interactions energy: -407.801 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.011 local terms energy: -151.837307 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -46.585 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: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -550.615174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.615174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.124762 (E_RNA) where: Base-Base interactions energy: -400.216 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.001 local terms energy: -150.908045 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.501 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -544.612952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.612952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.089664 (E_RNA) where: Base-Base interactions energy: -387.025 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.000 local terms energy: -158.063929 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -47.667 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -529.735446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.735446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.281360 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.002 local terms energy: -136.741380 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -534.979534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.979534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.393587 (E_RNA) where: Base-Base interactions energy: -383.859 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.124 local terms energy: -151.411241 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.088 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -518.447330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.447330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.814383 (E_RNA) where: Base-Base interactions energy: -380.311 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.045 local terms energy: -138.458266 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -48.586 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -531.750530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.750530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.192022 (E_RNA) where: Base-Base interactions energy: -381.521 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.156 local terms energy: -150.515098 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -46.644 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -438.072664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.072664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.415466 (E_RNA) where: Base-Base interactions energy: -327.200 where: short stacking energy: -115.092 Base-Backbone interact. energy: 1.391 local terms energy: -116.068638 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -569.103896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202749 (E_RNA) where: Base-Base interactions energy: -408.080 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.002 local terms energy: -161.355141 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -558.653980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900795 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.002 local terms energy: -152.113331 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -562.280388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.280388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.447067 (E_RNA) where: Base-Base interactions energy: -397.639 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.162 local terms energy: -164.646683 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.442 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: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -552.328568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.594255 (E_RNA) where: Base-Base interactions energy: -399.975 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.003 local terms energy: -153.061416 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -538.589198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.589198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.136170 (E_RNA) where: Base-Base interactions energy: -381.831 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.001 local terms energy: -157.767940 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -532.802198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.802198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.263529 (E_RNA) where: Base-Base interactions energy: -387.450 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.126 local terms energy: -145.687125 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.110 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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -531.651750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.651750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.272198 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.156 local terms energy: -145.649906 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -47.080 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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -512.108928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.108928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.743596 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.011 local terms energy: -142.620190 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -47.024 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: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -518.115817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.115817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.840831 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.007 local terms energy: -141.924649 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -48.617 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -454.350277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.350277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.388658 (E_RNA) where: Base-Base interactions energy: -331.035 where: short stacking energy: -124.931 Base-Backbone interact. energy: -0.058 local terms energy: -124.295948 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -568.007280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.195066 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.001 local terms energy: -166.491522 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -557.879367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.879367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.380601 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.004 local terms energy: -163.836099 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -559.004749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093349 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.001 local terms energy: -159.564986 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -52.295 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -551.739731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.739731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.867358 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.012 local terms energy: -151.421578 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -541.506097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.506097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.986318 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.003 local terms energy: -150.374092 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -49.607 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -537.149647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.057762 (E_RNA) where: Base-Base interactions energy: -392.160 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.005 local terms energy: -147.003844 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -523.448777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.448777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.759961 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.003 local terms energy: -143.229728 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -49.889 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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -525.415216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.415216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.270010 (E_RNA) where: Base-Base interactions energy: -384.165 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.003 local terms energy: -142.102062 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -516.692018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.692018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.702744 (E_RNA) where: Base-Base interactions energy: -374.879 where: short stacking energy: -137.037 Base-Backbone interact. energy: -0.001 local terms energy: -143.822886 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -49.548 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: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -426.472208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.472208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.902500 (E_RNA) where: Base-Base interactions energy: -318.766 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.086 local terms energy: -112.050071 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -558.931453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.618688 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -151.657 Base-Backbone interact. energy: -0.001 local terms energy: -161.222933 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -558.057050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.198261 (E_RNA) where: Base-Base interactions energy: -405.263 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.123 local terms energy: -152.812239 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -49.039 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: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -556.104260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.104260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.903587 (E_RNA) where: Base-Base interactions energy: -392.069 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.011 local terms energy: -164.824035 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -557.070456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.070456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.433453 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.005 local terms energy: -151.727114 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.678 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: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -541.638032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.638032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.152938 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.012 local terms energy: -155.086497 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.082 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -524.704742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.704742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.064280 (E_RNA) where: Base-Base interactions energy: -378.646 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.002 local terms energy: -146.416915 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.712 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -527.447266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.447266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.920220 (E_RNA) where: Base-Base interactions energy: -389.501 where: short stacking energy: -147.911 Base-Backbone interact. energy: 0.549 local terms energy: -141.912860 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -518.342767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.342767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.796015 (E_RNA) where: Base-Base interactions energy: -377.278 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.001 local terms energy: -141.517132 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -523.656949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.656949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.079167 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.577 local terms energy: -141.222806 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.013 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -444.586419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.586419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.130289 (E_RNA) where: Base-Base interactions energy: -318.581 where: short stacking energy: -110.152 Base-Backbone interact. energy: -0.620 local terms energy: -128.928807 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -558.991521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.991521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088646 (E_RNA) where: Base-Base interactions energy: -403.607 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.001 local terms energy: -155.481008 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -48.613 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: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -553.235807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.235807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.516612 (E_RNA) where: Base-Base interactions energy: -395.785 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.001 local terms energy: -157.729849 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.191 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -545.992133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.992133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.289867 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.217 local terms energy: -145.554109 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -48.842 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: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -550.925787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.925787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.521785 (E_RNA) where: Base-Base interactions energy: -398.519 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.281 local terms energy: -152.721164 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -535.537486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.537486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212610 (E_RNA) where: Base-Base interactions energy: -387.846 where: short stacking energy: -144.685 Base-Backbone interact. energy: -0.002 local terms energy: -148.364950 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -532.832916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.832916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.192183 (E_RNA) where: Base-Base interactions energy: -387.426 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.013 local terms energy: -145.752478 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -51.565 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -538.840403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.196814 (E_RNA) where: Base-Base interactions energy: -389.520 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.280 local terms energy: -149.762139 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -529.712769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.712769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.726845 (E_RNA) where: Base-Base interactions energy: -382.949 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.005 local terms energy: -147.772714 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -48.463 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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -515.100620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.100620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.436287 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.239 local terms energy: -142.316918 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -48.050 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -446.919649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.919649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.681165 (E_RNA) where: Base-Base interactions energy: -328.286 where: short stacking energy: -116.569 Base-Backbone interact. energy: -0.016 local terms energy: -122.378353 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 3.762 (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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -566.084922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.084922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348301 (E_RNA) where: Base-Base interactions energy: -412.553 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.240 local terms energy: -153.556046 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -50.602 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -556.284721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.284721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.722531 (E_RNA) where: Base-Base interactions energy: -403.231 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.001 local terms energy: -153.490281 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -47.634 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -546.276857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.276857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.997952 (E_RNA) where: Base-Base interactions energy: -399.149 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.042 local terms energy: -147.807330 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -536.893546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.893546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.647305 (E_RNA) where: Base-Base interactions energy: -395.366 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.001 local terms energy: -142.279626 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -552.992506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.992506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.868772 (E_RNA) where: Base-Base interactions energy: -390.018 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.005 local terms energy: -163.846323 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -47.769 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -542.307192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.307192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.517573 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.001 local terms energy: -150.883474 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -527.475994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.475994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.970274 (E_RNA) where: Base-Base interactions energy: -375.286 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.000 local terms energy: -152.683385 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -526.078030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.078030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.462517 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.420 local terms energy: -143.731953 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.963 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -522.236658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.236658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.264149 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.399 local terms energy: -145.575386 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -441.282866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.282866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.890719 (E_RNA) where: Base-Base interactions energy: -311.249 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.018 local terms energy: -134.941719 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -569.774075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.774075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010965 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.002 local terms energy: -158.976593 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.992 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: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -563.723418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.723418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.897130 (E_RNA) where: Base-Base interactions energy: -402.602 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.003 local terms energy: -161.292716 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -541.875197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.875197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.044548 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.240 local terms energy: -143.614063 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.688 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -544.500355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.500355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.770183 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.004 local terms energy: -137.178655 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -49.185 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -548.109212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.109212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.362663 (E_RNA) where: Base-Base interactions energy: -394.688 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.001 local terms energy: -153.673909 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -541.889269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.889269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.249092 (E_RNA) where: Base-Base interactions energy: -387.271 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.001 local terms energy: -154.976553 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -50.746 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: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -531.465835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.465835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.788005 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.014 local terms energy: -142.281832 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -49.367 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -528.121809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.121809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.610494 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.187 local terms energy: -149.384725 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -448.761596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.761596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.636246 (E_RNA) where: Base-Base interactions energy: -330.193 where: short stacking energy: -122.806 Base-Backbone interact. energy: -0.046 local terms energy: -126.397355 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -508.157853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.157853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.701930 (E_RNA) where: Base-Base interactions energy: -373.117 where: short stacking energy: -136.212 Base-Backbone interact. energy: -0.002 local terms energy: -135.582996 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -46.902 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -578.905512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.905512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297086 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.041 local terms energy: -169.243548 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -52.705 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: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -568.021507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.611388 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.009 local terms energy: -161.888118 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -52.660 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -556.998691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.566714 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.001 local terms energy: -159.168863 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.454 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: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -554.686632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.686632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767536 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -145.568 Base-Backbone interact. energy: -0.010 local terms energy: -161.768959 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -50.240 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: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -543.221031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.477221 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.005 local terms energy: -149.381435 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -541.352016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.352016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.687026 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.046 local terms energy: -155.145280 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -526.934297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.934297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.525344 (E_RNA) where: Base-Base interactions energy: -387.048 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.003 local terms energy: -140.473960 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -49.396 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: 347 Temperature: 1.250000 Total energy: -530.913937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.913937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.266144 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.001 local terms energy: -144.310083 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -51.134 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: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -421.631355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.631355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.840184 (E_RNA) where: Base-Base interactions energy: -301.196 where: short stacking energy: -110.204 Base-Backbone interact. energy: -0.061 local terms energy: -125.583261 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -505.462275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.462275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.679766 (E_RNA) where: Base-Base interactions energy: -373.375 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.005 local terms energy: -132.299856 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -47.378 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -571.838609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055824 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.000 local terms energy: -163.983066 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -48.757 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -565.201245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.201245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588429 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.001 local terms energy: -160.733857 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -51.738 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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -563.551651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.551651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880341 (E_RNA) where: Base-Base interactions energy: -393.704 where: short stacking energy: -157.661 Base-Backbone interact. energy: 1.396 local terms energy: -171.578834 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -547.308195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.308195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634366 (E_RNA) where: Base-Base interactions energy: -397.161 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.044 local terms energy: -150.430256 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -49.751 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -545.594539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.594539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.863692 (E_RNA) where: Base-Base interactions energy: -391.052 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.008 local terms energy: -154.803431 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.393 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -540.743844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.743844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.266047 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.731 local terms energy: -155.062646 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -46.751 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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -537.363746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.273758 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.001 local terms energy: -147.790532 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -527.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.323609 (E_RNA) where: Base-Base interactions energy: -372.479 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.010 local terms energy: -155.834343 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.669 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -505.605096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.605096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.984910 (E_RNA) where: Base-Base interactions energy: -376.958 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.008 local terms energy: -129.019069 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -45.864 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -399.458097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.458097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.294175 (E_RNA) where: Base-Base interactions energy: -287.429 where: short stacking energy: -95.506 Base-Backbone interact. energy: -0.089 local terms energy: -116.022988 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -583.178844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.178844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.360148 (E_RNA) where: Base-Base interactions energy: -406.976 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.001 local terms energy: -176.778167 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -564.248073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.459910 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -158.345 Base-Backbone interact. energy: 0.184 local terms energy: -159.791069 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.385 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -558.146222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.146222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541269 (E_RNA) where: Base-Base interactions energy: -407.593 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.002 local terms energy: -150.946394 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -51.181 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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -557.515801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.515801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.036425 (E_RNA) where: Base-Base interactions energy: -397.847 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.001 local terms energy: -160.188544 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.103 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: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -547.103238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.103238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.808114 (E_RNA) where: Base-Base interactions energy: -382.345 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.126 local terms energy: -165.336722 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.305 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: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -542.548903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.548903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.621093 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.006 local terms energy: -153.669063 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -525.722334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.722334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754657 (E_RNA) where: Base-Base interactions energy: -373.529 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.001 local terms energy: -155.158541 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -516.199780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.691717 (E_RNA) where: Base-Base interactions energy: -366.480 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.000 local terms energy: -150.210770 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -505.267427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.267427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.870239 (E_RNA) where: Base-Base interactions energy: -374.876 where: short stacking energy: -140.271 Base-Backbone interact. energy: -0.000 local terms energy: -130.993588 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -45.539 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: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -386.304925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.304925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.216838 (E_RNA) where: Base-Base interactions energy: -278.197 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.952 local terms energy: -125.318784 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 16.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -575.367863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.539439 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.003 local terms energy: -162.889101 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -568.846886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.846886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.551512 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.002 local terms energy: -168.561279 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.801 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: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -559.737773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.266017 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.001 local terms energy: -154.804177 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -50.354 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -553.468303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.589483 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.001 local terms energy: -158.299119 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.234 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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -541.501070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.501070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.972621 (E_RNA) where: Base-Base interactions energy: -387.383 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.017 local terms energy: -154.572955 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -50.149 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -545.865271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.357006 (E_RNA) where: Base-Base interactions energy: -400.235 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.002 local terms energy: -146.120134 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -517.248877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.248877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.498515 (E_RNA) where: Base-Base interactions energy: -372.917 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.005 local terms energy: -145.576274 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -519.124758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.124758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.645634 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.006 local terms energy: -137.546474 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -516.599034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.599034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.853454 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.003 local terms energy: -139.427613 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -405.888125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.888125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.674870 (E_RNA) where: Base-Base interactions energy: -301.758 where: short stacking energy: -105.908 Base-Backbone interact. energy: -0.157 local terms energy: -107.759761 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 3.787 (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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -565.955208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.955208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.182886 (E_RNA) where: Base-Base interactions energy: -405.670 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.000 local terms energy: -162.418457 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -561.089130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.089130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.561218 (E_RNA) where: Base-Base interactions energy: -399.578 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.000 local terms energy: -161.983195 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -555.978098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.978098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.264298 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.131 local terms energy: -161.122772 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -551.157591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.157591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.814736 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.002 local terms energy: -156.565285 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -558.423170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883638 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.001 local terms energy: -157.468479 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.513 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: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -541.447758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.447758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.888555 (E_RNA) where: Base-Base interactions energy: -388.881 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.002 local terms energy: -153.004830 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -51.056 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: 351 Temperature: 1.200000 Total energy: -514.463757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.463757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.693849 (E_RNA) where: Base-Base interactions energy: -381.737 where: short stacking energy: -142.809 Base-Backbone interact. energy: -0.001 local terms energy: -132.955684 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.859 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: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -511.897656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.897656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.607199 (E_RNA) where: Base-Base interactions energy: -373.688 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.243 local terms energy: -138.676925 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -514.999832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.999832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.585474 (E_RNA) where: Base-Base interactions energy: -376.951 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.003 local terms energy: -138.630977 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -454.186228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.186228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.000671 (E_RNA) where: Base-Base interactions energy: -341.378 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.578 local terms energy: -113.044440 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -42.264 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: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -568.955974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.955974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.242852 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.001 local terms energy: -165.331256 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.969 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -567.783401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418212 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.002 local terms energy: -164.226271 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -51.028 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: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -565.088411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.088411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.458502 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.007 local terms energy: -158.025138 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -554.315444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.315444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544254 (E_RNA) where: Base-Base interactions energy: -390.377 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.003 local terms energy: -164.164111 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.944 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: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -546.201640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.201640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.154745 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.002 local terms energy: -157.375937 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -538.183442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.183442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.431431 (E_RNA) where: Base-Base interactions energy: -392.956 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.001 local terms energy: -146.776333 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -546.871808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.871808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460587 (E_RNA) where: Base-Base interactions energy: -386.873 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.000 local terms energy: -161.638421 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.589 (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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -517.097322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.097322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.553608 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.009 local terms energy: -140.183928 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -481.385790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.385790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.275255 (E_RNA) where: Base-Base interactions energy: -357.482 where: short stacking energy: -130.135 Base-Backbone interact. energy: 0.303 local terms energy: -125.096378 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -44.392 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: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -513.426051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.632111 (E_RNA) where: Base-Base interactions energy: -375.100 where: short stacking energy: -140.160 Base-Backbone interact. energy: -0.001 local terms energy: -138.531805 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -47.462 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: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -566.770375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.318434 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.000 local terms energy: -157.161256 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -563.806520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.806520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.973714 (E_RNA) where: Base-Base interactions energy: -400.864 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.002 local terms energy: -163.107900 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -48.909 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: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -560.251546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.885587 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.241 local terms energy: -166.642635 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -544.002992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.002992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.219152 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.239 local terms energy: -150.418090 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -541.144244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.144244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.170434 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.292 local terms energy: -158.926541 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -542.749797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.749797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.026679 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.004 local terms energy: -148.507241 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -49.610 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -529.737387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197552 (E_RNA) where: Base-Base interactions energy: -381.370 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.003 local terms energy: -148.824981 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -523.627329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.627329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.010953 (E_RNA) where: Base-Base interactions energy: -379.263 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.003 local terms energy: -144.745089 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -49.346 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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -495.025278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.025278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.881851 (E_RNA) where: Base-Base interactions energy: -362.085 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.332 local terms energy: -133.464895 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -521.583605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.583605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.806235 (E_RNA) where: Base-Base interactions energy: -377.481 where: short stacking energy: -143.736 Base-Backbone interact. energy: -0.165 local terms energy: -144.160542 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -47.265 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: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -572.980699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.980699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.217821 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.001 local terms energy: -168.265487 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -560.086516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.086516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.281696 (E_RNA) where: Base-Base interactions energy: -398.516 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.009 local terms energy: -161.756217 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -51.016 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: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -563.245814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.245814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.498531 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.001 local terms energy: -166.453174 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -548.461695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.461695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.993197 (E_RNA) where: Base-Base interactions energy: -394.800 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.008 local terms energy: -154.184944 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -48.600 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -546.300494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.300494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792843 (E_RNA) where: Base-Base interactions energy: -387.107 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.020 local terms energy: -159.803318 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -546.588004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.588004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.157104 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.045 local terms energy: -142.509822 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -519.573466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.573466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.948738 (E_RNA) where: Base-Base interactions energy: -380.486 where: short stacking energy: -145.127 Base-Backbone interact. energy: -0.150 local terms energy: -139.313052 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -51.595 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: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -533.039521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.039521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.014768 (E_RNA) where: Base-Base interactions energy: -391.997 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.004 local terms energy: -142.014477 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -50.385 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -520.239434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.239434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.319185 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.884 local terms energy: -135.943200 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -483.459797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.459797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.706587 (E_RNA) where: Base-Base interactions energy: -362.713 where: short stacking energy: -137.476 Base-Backbone interact. energy: 0.208 local terms energy: -122.201850 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -571.892947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.892947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.030642 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.001 local terms energy: -159.514110 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.430 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -564.635589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.635589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.137891 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -153.078 Base-Backbone interact. energy: 1.910 local terms energy: -158.155088 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.646 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -547.063748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.310454 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.002 local terms energy: -145.875909 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -551.658942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.658942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.567195 (E_RNA) where: Base-Base interactions energy: -394.041 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.002 local terms energy: -158.524328 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -538.150715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.150715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.940000 (E_RNA) where: Base-Base interactions energy: -385.992 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.002 local terms energy: -152.946073 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -534.689223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.689223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.885576 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.002 local terms energy: -147.467273 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -529.435906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.435906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.727419 (E_RNA) where: Base-Base interactions energy: -386.308 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.010 local terms energy: -143.409615 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -49.937 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -519.885454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.885454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.362305 (E_RNA) where: Base-Base interactions energy: -374.206 where: short stacking energy: -135.032 Base-Backbone interact. energy: -0.125 local terms energy: -146.031086 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -523.324623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.324623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.692708 (E_RNA) where: Base-Base interactions energy: -378.409 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.001 local terms energy: -145.282687 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -48.630 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -477.888273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.888273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.086242 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -132.972 Base-Backbone interact. energy: -0.436 local terms energy: -123.697252 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -567.778420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.778420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954541 (E_RNA) where: Base-Base interactions energy: -407.586 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.575 local terms energy: -161.604584 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -570.954271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.954271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690926 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.001 local terms energy: -158.801194 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -51.714 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: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -549.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.553537 (E_RNA) where: Base-Base interactions energy: -395.395 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.004 local terms energy: -154.154380 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -49.469 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -552.079372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.205356 (E_RNA) where: Base-Base interactions energy: -404.502 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.003 local terms energy: -147.965898 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -528.566086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.566086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.939381 (E_RNA) where: Base-Base interactions energy: -382.939 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.002 local terms energy: -145.998026 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.849 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: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -534.367367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.612347 (E_RNA) where: Base-Base interactions energy: -394.150 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.005 local terms energy: -140.456844 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -512.158319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.158319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.566761 (E_RNA) where: Base-Base interactions energy: -367.773 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.028 local terms energy: -144.765932 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.560 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: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -517.130121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.130121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008429 (E_RNA) where: Base-Base interactions energy: -378.604 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.004 local terms energy: -139.399926 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -511.773678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.773678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.163556 (E_RNA) where: Base-Base interactions energy: -370.077 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.024 local terms energy: -143.062456 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -466.997866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.997866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.337600 (E_RNA) where: Base-Base interactions energy: -346.191 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.509 local terms energy: -122.069000 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -568.912623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.912623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072101 (E_RNA) where: Base-Base interactions energy: -402.987 where: short stacking energy: -152.949 Base-Backbone interact. energy: 0.525 local terms energy: -167.192669 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -563.921221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.921221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.158829 (E_RNA) where: Base-Base interactions energy: -407.973 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.003 local terms energy: -156.183022 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.191 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -560.913394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.913394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136692 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.002 local terms energy: -160.113723 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -49.563 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -550.367330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.367330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167615 (E_RNA) where: Base-Base interactions energy: -408.815 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.239 local terms energy: -142.113302 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -47.775 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -526.898321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.898321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.479406 (E_RNA) where: Base-Base interactions energy: -388.680 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.001 local terms energy: -138.798355 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -45.806 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: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -544.748938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.748938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.087388 (E_RNA) where: Base-Base interactions energy: -390.080 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.005 local terms energy: -155.001981 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -48.446 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: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -508.157533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.157533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.935076 (E_RNA) where: Base-Base interactions energy: -360.818 where: short stacking energy: -137.070 Base-Backbone interact. energy: -0.240 local terms energy: -148.197032 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -523.910848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.910848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.628159 (E_RNA) where: Base-Base interactions energy: -376.304 where: short stacking energy: -138.101 Base-Backbone interact. energy: -0.005 local terms energy: -148.319262 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -520.898457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.898457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.608849 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.045 local terms energy: -145.163806 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -469.343884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.343884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.574932 (E_RNA) where: Base-Base interactions energy: -345.763 where: short stacking energy: -122.579 Base-Backbone interact. energy: -0.679 local terms energy: -129.663586 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -561.928404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.928404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976566 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.157 local terms energy: -160.170712 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -52.067 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -557.630345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.630345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300078 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -149.709 Base-Backbone interact. energy: 0.364 local terms energy: -162.047512 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -51.432 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -558.878366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.878366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155178 (E_RNA) where: Base-Base interactions energy: -400.378 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.005 local terms energy: -158.772220 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -539.718314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.718314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032292 (E_RNA) where: Base-Base interactions energy: -399.199 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.001 local terms energy: -140.832392 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -47.410 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: 358 Temperature: 1.100000 Total energy: -543.381567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.381567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.782336 (E_RNA) where: Base-Base interactions energy: -383.840 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.158 local terms energy: -159.784259 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.151 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: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -515.053675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.053675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541095 (E_RNA) where: Base-Base interactions energy: -374.460 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.242 local terms energy: -142.960722 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -522.714948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.714948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.315292 (E_RNA) where: Base-Base interactions energy: -389.525 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.042 local terms energy: -133.748615 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.028 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: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -513.495295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.495295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.354268 (E_RNA) where: Base-Base interactions energy: -362.494 where: short stacking energy: -132.582 Base-Backbone interact. energy: -0.016 local terms energy: -151.843806 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -528.458756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.458756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.163229 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -150.257 Base-Backbone interact. energy: -0.129 local terms energy: -140.808060 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -49.834 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: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -475.803281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.803281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.456513 (E_RNA) where: Base-Base interactions energy: -335.623 where: short stacking energy: -120.453 Base-Backbone interact. energy: -0.107 local terms energy: -144.726445 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -42.397 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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -557.432932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.432932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.755329 (E_RNA) where: Base-Base interactions energy: -404.347 where: short stacking energy: -156.019 Base-Backbone interact. energy: 0.883 local terms energy: -154.291917 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -561.071456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.071456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.288612 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.001 local terms energy: -161.758301 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -53.228 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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -564.742756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.742756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989291 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.047 local terms energy: -156.603574 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -542.820648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.820648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.533633 (E_RNA) where: Base-Base interactions energy: -394.506 where: short stacking energy: -147.571 Base-Backbone interact. energy: -0.011 local terms energy: -149.016735 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -49.005 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -531.926918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.362083 (E_RNA) where: Base-Base interactions energy: -382.583 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.012 local terms energy: -149.767013 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -47.202 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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -525.122246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.122246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.487485 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.001 local terms energy: -150.477407 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -520.020001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.020001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.834240 (E_RNA) where: Base-Base interactions energy: -380.187 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.177 local terms energy: -142.050812 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -519.431692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.431692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.028321 (E_RNA) where: Base-Base interactions energy: -371.798 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.592 local terms energy: -147.638045 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -51.150 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -513.391226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.391226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.120939 (E_RNA) where: Base-Base interactions energy: -382.968 where: short stacking energy: -137.717 Base-Backbone interact. energy: -0.026 local terms energy: -131.126372 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -486.870930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.870930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.454553 (E_RNA) where: Base-Base interactions energy: -356.601 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.030 local terms energy: -131.822774 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -556.505597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.505597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675429 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.050 local terms energy: -153.415791 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -561.467338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.467338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.543315 (E_RNA) where: Base-Base interactions energy: -408.116 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.421 local terms energy: -153.006108 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -565.456770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543752 (E_RNA) where: Base-Base interactions energy: -397.063 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.123 local terms energy: -168.358329 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -49.902 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: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -543.355245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.355245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.172772 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.001 local terms energy: -152.512766 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -538.395601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.395601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.564812 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.003 local terms energy: -149.932667 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -527.410496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.410496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.207933 (E_RNA) where: Base-Base interactions energy: -384.694 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.011 local terms energy: -143.502146 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.338 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: 360 Temperature: 1.200000 Total energy: -523.347354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.347354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.612786 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.003 local terms energy: -133.682409 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -526.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.474278 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.051 local terms energy: -133.223895 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -18.676 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -515.391222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.391222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.940726 (E_RNA) where: Base-Base interactions energy: -372.324 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.041 local terms energy: -143.575543 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.258 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -460.982293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.982293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.373814 (E_RNA) where: Base-Base interactions energy: -345.681 where: short stacking energy: -125.352 Base-Backbone interact. energy: 0.973 local terms energy: -118.666305 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -571.311338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641673 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.009 local terms energy: -165.741300 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.218 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: 361 Temperature: 0.950000 Total energy: -568.255874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.386027 (E_RNA) where: Base-Base interactions energy: -397.998 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.001 local terms energy: -170.386694 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -560.806139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.806139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.972288 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.008 local terms energy: -151.615150 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.898 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: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -550.593792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.593792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.163249 (E_RNA) where: Base-Base interactions energy: -390.488 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.043 local terms energy: -161.725225 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -550.234610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.234610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788533 (E_RNA) where: Base-Base interactions energy: -404.042 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.123 local terms energy: -147.671722 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -536.778826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.778826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131832 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.001 local terms energy: -140.947774 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -48.942 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -524.538402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.538402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.961048 (E_RNA) where: Base-Base interactions energy: -380.785 where: short stacking energy: -138.759 Base-Backbone interact. energy: -0.001 local terms energy: -144.175142 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -44.559 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -503.727681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.727681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.505794 (E_RNA) where: Base-Base interactions energy: -374.523 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.290 local terms energy: -129.692954 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -47.724 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -507.907722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.907722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.501615 (E_RNA) where: Base-Base interactions energy: -376.984 where: short stacking energy: -139.509 Base-Backbone interact. energy: 4.105 local terms energy: -135.621948 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -48.771 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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -466.032180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.032180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.295649 (E_RNA) where: Base-Base interactions energy: -339.746 where: short stacking energy: -124.385 Base-Backbone interact. energy: -0.410 local terms energy: -127.139469 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -39.220 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -579.124326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.124326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.454578 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -164.640092 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.865 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -569.933961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306485 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.000 local terms energy: -167.742567 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.350 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -567.071555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.226597 (E_RNA) where: Base-Base interactions energy: -408.087 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.049 local terms energy: -159.386948 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -558.182929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.440001 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.003 local terms energy: -157.153341 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -47.049 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: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -553.321601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.321601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.677396 (E_RNA) where: Base-Base interactions energy: -387.593 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.000 local terms energy: -166.083814 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -51.792 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -546.768439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.768439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.103505 (E_RNA) where: Base-Base interactions energy: -395.344 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.001 local terms energy: -151.759368 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -519.361934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.361934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.558793 (E_RNA) where: Base-Base interactions energy: -374.287 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.169 local terms energy: -145.102833 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -48.434 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -516.411591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.411591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.323561 (E_RNA) where: Base-Base interactions energy: -372.401 where: short stacking energy: -139.108 Base-Backbone interact. energy: -0.161 local terms energy: -144.761001 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -46.602 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -479.710766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.710766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.583496 (E_RNA) where: Base-Base interactions energy: -348.985 where: short stacking energy: -129.611 Base-Backbone interact. energy: 2.563 local terms energy: -135.427698 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -501.839994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.839994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.389629 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.010 local terms energy: -146.357158 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -570.521870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.521870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.714317 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.041 local terms energy: -164.088135 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.408 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -568.080464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.215653 (E_RNA) where: Base-Base interactions energy: -400.702 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.020 local terms energy: -168.119884 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -563.325339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.325339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.850472 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.000 local terms energy: -160.218736 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.260 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -547.635035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.635035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.075036 (E_RNA) where: Base-Base interactions energy: -384.459 where: short stacking energy: -146.875 Base-Backbone interact. energy: -0.000 local terms energy: -163.615903 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -50.590 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -550.327164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.327164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936027 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -148.953 Base-Backbone interact. energy: -0.004 local terms energy: -158.042793 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -50.760 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: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -537.107624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.107624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.621332 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.012 local terms energy: -143.068341 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -49.611 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: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -528.918485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.918485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.115008 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -136.927 Base-Backbone interact. energy: -0.002 local terms energy: -155.150039 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -49.010 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -514.499637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.499637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.273443 (E_RNA) where: Base-Base interactions energy: -378.087 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.005 local terms energy: -137.181263 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -45.192 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -467.485525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.485525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.364005 (E_RNA) where: Base-Base interactions energy: -335.063 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.022 local terms energy: -134.279267 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -524.243109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.243109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.094655 (E_RNA) where: Base-Base interactions energy: -379.600 where: short stacking energy: -146.257 Base-Backbone interact. energy: -0.001 local terms energy: -145.494404 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -49.087 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -575.326896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.326896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.504443 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.238 local terms energy: -163.099134 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -568.549441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.549441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891208 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.000 local terms energy: -166.175104 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -52.806 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: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -555.518620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.518620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946755 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.221 local terms energy: -154.229916 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.844 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -558.737882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.737882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.228792 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.000 local terms energy: -160.476218 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.253 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -552.287948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.287948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.515406 (E_RNA) where: Base-Base interactions energy: -405.667 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.001 local terms energy: -146.847964 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -48.459 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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -545.600470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.600470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.496649 (E_RNA) where: Base-Base interactions energy: -389.199 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.014 local terms energy: -157.284187 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -518.954238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.954238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.595568 (E_RNA) where: Base-Base interactions energy: -379.484 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.005 local terms energy: -140.106859 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -46.475 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: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -531.804797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.804797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.128283 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.001 local terms energy: -151.984211 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -514.636568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.636568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.283803 (E_RNA) where: Base-Base interactions energy: -380.632 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.003 local terms energy: -136.298991 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -436.586816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.586816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.279206 (E_RNA) where: Base-Base interactions energy: -336.968 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.045 local terms energy: -101.265492 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -567.569632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.569632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.895239 (E_RNA) where: Base-Base interactions energy: -406.002 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.123 local terms energy: -161.876894 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -562.013010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.013010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.242388 (E_RNA) where: Base-Base interactions energy: -404.369 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.001 local terms energy: -157.872573 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -566.460630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.661097 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.044 local terms energy: -155.011032 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -554.138844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.539608 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.002 local terms energy: -159.166587 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -533.083165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.083165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.494118 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.003 local terms energy: -140.267565 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -45.969 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -560.138501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.138501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402587 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.001 local terms energy: -157.283721 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -48.916 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: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -535.623945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.623945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.968794 (E_RNA) where: Base-Base interactions energy: -382.253 where: short stacking energy: -142.236 Base-Backbone interact. energy: 0.382 local terms energy: -154.098132 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.751 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -512.804314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.804314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.176375 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.019 local terms energy: -141.635351 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -525.836032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.836032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.037765 (E_RNA) where: Base-Base interactions energy: -385.526 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.002 local terms energy: -140.510207 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -47.443 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -452.079937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.079937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.971809 (E_RNA) where: Base-Base interactions energy: -333.182 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.056 local terms energy: -124.733799 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -572.335449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.906824 (E_RNA) where: Base-Base interactions energy: -400.329 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.239 local terms energy: -172.339468 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.285 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: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -562.947576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143637 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.042 local terms energy: -157.424023 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.928 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -560.722864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.722864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103585 (E_RNA) where: Base-Base interactions energy: -397.693 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.002 local terms energy: -164.404097 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -558.554139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.554139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.942290 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.000 local terms energy: -168.342182 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.630 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -541.507653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.507653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.024367 (E_RNA) where: Base-Base interactions energy: -390.468 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.002 local terms energy: -151.554276 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -49.808 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -531.658381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.658381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.083342 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.002 local terms energy: -132.468852 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -532.151054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.151054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.645200 (E_RNA) where: Base-Base interactions energy: -385.039 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.003 local terms energy: -147.603547 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -518.278581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.278581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.874525 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.015 local terms energy: -136.539176 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -520.229451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.229451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.178013 (E_RNA) where: Base-Base interactions energy: -380.231 where: short stacking energy: -145.501 Base-Backbone interact. energy: -0.002 local terms energy: -140.944895 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -47.940 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -441.359575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.359575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.523347 (E_RNA) where: Base-Base interactions energy: -327.215 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.231 local terms energy: -116.077768 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -568.488552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.900748 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.575 local terms energy: -155.238305 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.309 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -563.964581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519142 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.006 local terms energy: -158.236462 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -560.953161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.367345 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.003 local terms energy: -165.532188 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -51.459 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: 367 Temperature: 1.050000 Total energy: -556.045187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.045187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.165007 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.005 local terms energy: -158.462494 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -47.450 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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -552.329255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.329255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.935467 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.575 local terms energy: -161.314236 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -551.545598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.545598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.830921 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -151.838 Base-Backbone interact. energy: -0.000 local terms energy: -154.216705 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.983 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: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -528.254487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.254487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.725557 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.001 local terms energy: -147.681188 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -47.713 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: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -517.924923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.924923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.583981 (E_RNA) where: Base-Base interactions energy: -364.858 where: short stacking energy: -136.097 Base-Backbone interact. energy: -0.081 local terms energy: -153.645047 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -47.734 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: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -533.217833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.217833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295903 (E_RNA) where: Base-Base interactions energy: -391.849 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.000 local terms energy: -141.446116 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.318 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -457.522206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.522206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.423070 (E_RNA) where: Base-Base interactions energy: -331.885 where: short stacking energy: -116.318 Base-Backbone interact. energy: -0.118 local terms energy: -126.419537 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.901 (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: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -565.987192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297244 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.001 local terms energy: -166.354835 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -567.834271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.834271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.212030 (E_RNA) where: Base-Base interactions energy: -405.199 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.002 local terms energy: -163.011521 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.682 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: 368 Temperature: 1.000000 Total energy: -563.751268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319903 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.239 local terms energy: -163.505125 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -48.918 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: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -556.154738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.154738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.535471 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.466 local terms energy: -161.906894 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -557.736310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074151 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.000 local terms energy: -154.717933 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -519.794394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.794394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079841 (E_RNA) where: Base-Base interactions energy: -368.106 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.001 local terms energy: -151.972689 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -47.058 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -525.863656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.863656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.047397 (E_RNA) where: Base-Base interactions energy: -376.675 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.002 local terms energy: -149.370427 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -46.918 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: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -520.795323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.795323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.509557 (E_RNA) where: Base-Base interactions energy: -388.097 where: short stacking energy: -150.874 Base-Backbone interact. energy: -0.002 local terms energy: -133.410568 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -49.708 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -515.247626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.247626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886354 (E_RNA) where: Base-Base interactions energy: -376.180 where: short stacking energy: -141.546 Base-Backbone interact. energy: 1.074 local terms energy: -141.237014 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -454.300679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.300679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.015059 (E_RNA) where: Base-Base interactions energy: -335.383 where: short stacking energy: -114.864 Base-Backbone interact. energy: 0.327 local terms energy: -119.959064 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -38.210 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: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -565.084515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.084515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.265087 (E_RNA) where: Base-Base interactions energy: -410.402 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.001 local terms energy: -154.931631 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -565.204527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.204527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.462566 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.173 local terms energy: -168.633846 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -555.100550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.100550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.747218 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.001 local terms energy: -161.241189 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -548.752717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.752717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.836716 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -150.869 Base-Backbone interact. energy: 1.813 local terms energy: -153.421099 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -50.021 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -545.939690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.939690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.300791 (E_RNA) where: Base-Base interactions energy: -392.654 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.001 local terms energy: -153.646397 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -543.477804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.477804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.850560 (E_RNA) where: Base-Base interactions energy: -390.959 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.001 local terms energy: -152.890592 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.011 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -527.783217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.783217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.111578 (E_RNA) where: Base-Base interactions energy: -373.830 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.121 local terms energy: -154.160727 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -47.747 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: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -522.305125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.305125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.841801 (E_RNA) where: Base-Base interactions energy: -380.919 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.008 local terms energy: -143.391788 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -537.641361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.641361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.021515 (E_RNA) where: Base-Base interactions energy: -385.140 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.000 local terms energy: -152.880698 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -46.613 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -453.106621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.106621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.068070 (E_RNA) where: Base-Base interactions energy: -321.223 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.831 local terms energy: -135.013990 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -564.226756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.226756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718248 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.003 local terms energy: -161.275950 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.557 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -570.871918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.871918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.446688 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.122 local terms energy: -163.312237 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -552.992871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.992871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.934520 (E_RNA) where: Base-Base interactions energy: -397.093 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.258 local terms energy: -156.583362 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -555.552088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.152269 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.000 local terms energy: -161.008002 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -540.627021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986208 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.158 local terms energy: -150.946430 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.665 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: 370 Temperature: 1.150000 Total energy: -536.741333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.741333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931985 (E_RNA) where: Base-Base interactions energy: -385.238 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.050 local terms energy: -151.643924 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -49.338 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: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -527.117502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.117502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.839300 (E_RNA) where: Base-Base interactions energy: -378.437 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.008 local terms energy: -149.394439 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -526.992444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.992444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.438664 (E_RNA) where: Base-Base interactions energy: -379.713 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.003 local terms energy: -150.782956 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -530.114175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.114175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.504967 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.285 local terms energy: -139.817375 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.795 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -455.294600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.294600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.971140 (E_RNA) where: Base-Base interactions energy: -348.807 where: short stacking energy: -122.185 Base-Backbone interact. energy: 0.028 local terms energy: -107.191635 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -37.462 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -566.757268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.815247 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.037 local terms energy: -158.791984 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -565.140491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296729 (E_RNA) where: Base-Base interactions energy: -395.819 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.002 local terms energy: -169.474892 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -50.575 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: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -553.218933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.453603 (E_RNA) where: Base-Base interactions energy: -399.518 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.000 local terms energy: -154.117895 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -553.540799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.540799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.686921 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.001 local terms energy: -159.206248 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.276 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: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -542.737679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.737679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.603915 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.049 local terms energy: -151.707733 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -539.497307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.037719 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.123 local terms energy: -158.163936 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.851 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -536.470571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.470571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.978126 (E_RNA) where: Base-Base interactions energy: -389.333 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.003 local terms energy: -147.641681 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -50.345 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: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -512.294345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.294345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.995174 (E_RNA) where: Base-Base interactions energy: -378.674 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.090 local terms energy: -134.231467 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -47.771 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: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -506.597696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.597696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.435715 (E_RNA) where: Base-Base interactions energy: -376.656 where: short stacking energy: -135.909 Base-Backbone interact. energy: 0.415 local terms energy: -133.810681 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -459.725401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.725401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.003901 (E_RNA) where: Base-Base interactions energy: -338.568 where: short stacking energy: -117.614 Base-Backbone interact. energy: 0.027 local terms energy: -124.462774 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -576.071691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425551 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.001 local terms energy: -162.960952 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -554.498992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.498992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.292822 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.011 local terms energy: -155.695057 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.062 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -555.928939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.344090 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.001 local terms energy: -156.502949 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.585 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -547.115717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.115717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.682176 (E_RNA) where: Base-Base interactions energy: -390.747 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.000 local terms energy: -156.935075 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.220 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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -540.636172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.636172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.655697 (E_RNA) where: Base-Base interactions energy: -390.240 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.002 local terms energy: -151.414268 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -48.331 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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -531.479401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.479401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.849716 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -144.173 Base-Backbone interact. energy: -0.021 local terms energy: -149.501194 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.493 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -522.539741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.539741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.084588 (E_RNA) where: Base-Base interactions energy: -379.404 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.206 local terms energy: -143.473730 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -537.884233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.884233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.465289 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.013 local terms energy: -150.456066 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -46.940 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: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -466.150657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.150657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.546790 (E_RNA) where: Base-Base interactions energy: -340.496 where: short stacking energy: -127.846 Base-Backbone interact. energy: -0.550 local terms energy: -127.501372 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -504.318410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.318410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.799238 (E_RNA) where: Base-Base interactions energy: -377.117 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.317 local terms energy: -127.964730 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -571.488493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.488493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608326 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.004 local terms energy: -161.622839 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.668 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: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -563.614996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.614996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936650 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.122 local terms energy: -157.286410 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.799 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -547.977756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.977756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.356372 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -146.659 Base-Backbone interact. energy: -0.007 local terms energy: -152.289012 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -551.221462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.221462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.592068 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.001 local terms energy: -157.149607 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.177 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: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -558.439643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.439643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.583094 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.002 local terms energy: -152.873075 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.524 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -535.046158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.046158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.341878 (E_RNA) where: Base-Base interactions energy: -378.002 where: short stacking energy: -144.657 Base-Backbone interact. energy: -0.002 local terms energy: -157.337767 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.407 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: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -522.844539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.844539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.505169 (E_RNA) where: Base-Base interactions energy: -381.778 where: short stacking energy: -141.578 Base-Backbone interact. energy: -0.004 local terms energy: -143.723638 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -530.446065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.446065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.826643 (E_RNA) where: Base-Base interactions energy: -381.300 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.020 local terms energy: -149.506701 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -49.465 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -468.704324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.704324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.381731 (E_RNA) where: Base-Base interactions energy: -341.232 where: short stacking energy: -121.716 Base-Backbone interact. energy: 0.910 local terms energy: -129.060184 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -36.566 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: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -499.079951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.079951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.870551 (E_RNA) where: Base-Base interactions energy: -358.297 where: short stacking energy: -131.641 Base-Backbone interact. energy: -0.001 local terms energy: -141.573036 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -47.421 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: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -570.020567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.020567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136763 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.003 local terms energy: -166.259052 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -50.198 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -565.741610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.741610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046009 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.001 local terms energy: -160.273109 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -51.048 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -560.714358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.714358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.960360 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.003 local terms energy: -152.466983 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -560.499115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.499115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552796 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.415 local terms energy: -162.263193 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -535.288730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.288730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.670646 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.002 local terms energy: -146.579545 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -49.464 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: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -545.611904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.611904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.898787 (E_RNA) where: Base-Base interactions energy: -387.164 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.001 local terms energy: -158.733939 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -518.552395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.552395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.885195 (E_RNA) where: Base-Base interactions energy: -370.985 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.007 local terms energy: -149.932055 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -526.272381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.272381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.300075 (E_RNA) where: Base-Base interactions energy: -382.153 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.002 local terms energy: -145.145336 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -530.265867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.265867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.807318 (E_RNA) where: Base-Base interactions energy: -385.756 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.168 local terms energy: -144.883444 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -51.578 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -444.573936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.573936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.113269 (E_RNA) where: Base-Base interactions energy: -330.029 where: short stacking energy: -125.445 Base-Backbone interact. energy: 1.877 local terms energy: -120.961228 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -572.713625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.713625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.042699 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.001 local terms energy: -165.800515 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -51.606 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -564.820384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.820384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.194861 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.007 local terms energy: -163.330950 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -556.537578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838423 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -151.875 Base-Backbone interact. energy: -0.366 local terms energy: -156.617175 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -544.890957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.890957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.944430 (E_RNA) where: Base-Base interactions energy: -392.742 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.003 local terms energy: -152.558083 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -544.545181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.545181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.988386 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.160 local terms energy: -155.982207 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -47.932 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -529.568616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.568616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.038596 (E_RNA) where: Base-Base interactions energy: -384.645 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.009 local terms energy: -145.384425 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -47.375 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: 375 Temperature: 1.200000 Total energy: -538.864178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.864178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.242753 (E_RNA) where: Base-Base interactions energy: -390.117 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.000 local terms energy: -149.125715 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.225 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: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -518.500922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.500922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657494 (E_RNA) where: Base-Base interactions energy: -378.579 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.001 local terms energy: -140.077591 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -47.202 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -520.441468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.441468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.338079 (E_RNA) where: Base-Base interactions energy: -374.811 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.018 local terms energy: -146.509303 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -446.109369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.109369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.219945 (E_RNA) where: Base-Base interactions energy: -328.674 where: short stacking energy: -120.754 Base-Backbone interact. energy: -0.132 local terms energy: -123.413930 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -568.749326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.749326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.032689 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.157 local terms energy: -157.780876 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -564.199783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.199783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769144 (E_RNA) where: Base-Base interactions energy: -407.334 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.042 local terms energy: -157.393309 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -51.339 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -559.408666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.408666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.724696 (E_RNA) where: Base-Base interactions energy: -397.849 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.296 local terms energy: -161.579469 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.353 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -542.635614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.635614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.910905 (E_RNA) where: Base-Base interactions energy: -390.394 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.043 local terms energy: -152.473605 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.982 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: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -540.066929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.066929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930496 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -151.660 Base-Backbone interact. energy: 0.126 local terms energy: -147.085537 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -548.364887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.364887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.609383 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.005 local terms energy: -156.102809 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -523.347671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.347671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.932420 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.001 local terms energy: -150.712306 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.100 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: 376 Temperature: 1.250000 Total energy: -513.311566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.311566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.805621 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.018 local terms energy: -135.087010 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.072 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: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -498.260047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.260047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.975037 (E_RNA) where: Base-Base interactions energy: -369.090 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.354 local terms energy: -130.492980 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -454.198922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.198922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.506356 (E_RNA) where: Base-Base interactions energy: -323.761 where: short stacking energy: -116.926 Base-Backbone interact. energy: -0.467 local terms energy: -135.277466 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -581.000572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242456 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.001 local terms energy: -165.770599 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.551 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -571.153488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522252 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.000 local terms energy: -166.530704 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -51.504 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -561.976863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.976863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.311686 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.001 local terms energy: -166.536147 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -53.109 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: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -554.756709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.756709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.933938 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.001 local terms energy: -158.488266 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.708 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -551.779030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.779030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330530 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.001 local terms energy: -151.284358 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -541.602251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.602251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.882783 (E_RNA) where: Base-Base interactions energy: -387.289 where: short stacking energy: -146.071 Base-Backbone interact. energy: -0.241 local terms energy: -154.352304 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.795 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: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -520.412735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.412735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.339834 (E_RNA) where: Base-Base interactions energy: -384.939 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.001 local terms energy: -136.399823 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -526.271447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.271447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.650745 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.001 local terms energy: -153.222511 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.209 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: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -507.818059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.818059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.138770 (E_RNA) where: Base-Base interactions energy: -377.147 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.050 local terms energy: -131.172533 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -451.490394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.490394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.204215 (E_RNA) where: Base-Base interactions energy: -324.371 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.316 local terms energy: -128.517675 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -570.181795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.181795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.555755 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.003 local terms energy: -164.288070 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -51.213 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -573.732482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.732482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.451303 (E_RNA) where: Base-Base interactions energy: -411.922 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.004 local terms energy: -162.524820 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.042 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: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -560.676485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.676485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.968236 (E_RNA) where: Base-Base interactions energy: -398.628 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.003 local terms energy: -162.337539 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -542.465207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.465207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.770493 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.258 local terms energy: -154.361040 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -50.067 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -541.440765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.440765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.885656 (E_RNA) where: Base-Base interactions energy: -394.110 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.001 local terms energy: -148.485724 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -554.882300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.882300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.078623 (E_RNA) where: Base-Base interactions energy: -396.377 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.001 local terms energy: -158.700663 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.605 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: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -521.884212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.884212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.130654 (E_RNA) where: Base-Base interactions energy: -386.918 where: short stacking energy: -144.331 Base-Backbone interact. energy: -0.005 local terms energy: -135.206996 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -47.471 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -520.430425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.491951 (E_RNA) where: Base-Base interactions energy: -379.146 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.222 local terms energy: -141.123917 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -47.519 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: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -506.691174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.691174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.313279 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -134.398 Base-Backbone interact. energy: -0.083 local terms energy: -137.118368 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -447.464617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.464617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.392706 (E_RNA) where: Base-Base interactions energy: -331.048 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.436 local terms energy: -121.908722 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -568.037476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.393907 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.008 local terms energy: -158.523004 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.446 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -563.077082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.077082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.689490 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.041 local terms energy: -164.145193 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -52.012 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: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -555.546610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.546610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.821472 (E_RNA) where: Base-Base interactions energy: -397.967 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.002 local terms energy: -157.852779 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -555.522880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.522880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.154535 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -153.923 Base-Backbone interact. energy: 0.191 local terms energy: -164.633719 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -51.506 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: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -536.126185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.126185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.646103 (E_RNA) where: Base-Base interactions energy: -377.950 where: short stacking energy: -149.023 Base-Backbone interact. energy: -0.003 local terms energy: -158.693427 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -52.137 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -536.408534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.408534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.708552 (E_RNA) where: Base-Base interactions energy: -393.276 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.001 local terms energy: -143.431706 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -48.896 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -542.031212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.031212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.215107 (E_RNA) where: Base-Base interactions energy: -386.762 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.001 local terms energy: -155.452231 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -49.298 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -518.324227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.324227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.672779 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.168 local terms energy: -139.796053 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -48.250 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: 379 Temperature: 1.300000 Total energy: -504.919401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.919401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.268925 (E_RNA) where: Base-Base interactions energy: -374.679 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.003 local terms energy: -130.586481 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -47.257 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -458.436838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.436838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.991288 (E_RNA) where: Base-Base interactions energy: -330.403 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.509 local terms energy: -129.079682 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -568.553755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.553755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.793651 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.000 local terms energy: -160.616537 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -575.532957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984049 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.004 local terms energy: -166.242723 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.449 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: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -553.239645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.239645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.397859 (E_RNA) where: Base-Base interactions energy: -396.963 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.174 local terms energy: -157.260409 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -544.777835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.777835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.085990 (E_RNA) where: Base-Base interactions energy: -388.568 where: short stacking energy: -148.506 Base-Backbone interact. energy: -0.099 local terms energy: -156.419412 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -536.617327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.617327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.190189 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.003 local terms energy: -149.051472 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -539.062800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.062800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262298 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.044 local terms energy: -153.989853 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.323 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -520.308589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.308589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.716710 (E_RNA) where: Base-Base interactions energy: -380.496 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.002 local terms energy: -140.218812 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.133 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -531.225158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.225158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.512342 (E_RNA) where: Base-Base interactions energy: -385.679 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.005 local terms energy: -145.828785 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -47.804 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: 380 Temperature: 1.300000 Total energy: -514.573926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.573926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.990458 (E_RNA) where: Base-Base interactions energy: -377.655 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.005 local terms energy: -137.331173 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -47.953 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -465.357502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.357502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.725190 (E_RNA) where: Base-Base interactions energy: -344.027 where: short stacking energy: -128.381 Base-Backbone interact. energy: 1.216 local terms energy: -125.914602 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -574.114552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.114552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.726784 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.002 local terms energy: -169.748201 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -48.351 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -563.315236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.315236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.648733 (E_RNA) where: Base-Base interactions energy: -404.349 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.001 local terms energy: -159.298421 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.551 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -554.424768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.424768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.593774 (E_RNA) where: Base-Base interactions energy: -395.472 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.576 local terms energy: -158.545256 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -47.006 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -549.963748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.230137 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.002 local terms energy: -154.453486 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -49.704 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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -545.852000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.852000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.202437 (E_RNA) where: Base-Base interactions energy: -391.442 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.001 local terms energy: -154.758965 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -51.959 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: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -535.017104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.017104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.549911 (E_RNA) where: Base-Base interactions energy: -383.165 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.043 local terms energy: -152.342053 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -50.688 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: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -534.543283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.543283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.822579 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -149.685 Base-Backbone interact. energy: -0.003 local terms energy: -145.723976 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -511.468387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.468387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.019280 (E_RNA) where: Base-Base interactions energy: -368.678 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.044 local terms energy: -143.297288 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -524.821687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.181449 (E_RNA) where: Base-Base interactions energy: -386.215 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.002 local terms energy: -138.964224 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -49.909 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -437.176234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.176234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.696203 (E_RNA) where: Base-Base interactions energy: -324.151 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.004 local terms energy: -120.541869 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 7.520 (S_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: 382 Temperature: 0.900000 Total energy: -572.443732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979057 (E_RNA) where: Base-Base interactions energy: -397.436 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.000 local terms energy: -175.542976 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.294 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -564.556447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.556447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.635532 (E_RNA) where: Base-Base interactions energy: -406.840 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.003 local terms energy: -157.793041 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -52.726 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -557.246627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.246627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463478 (E_RNA) where: Base-Base interactions energy: -404.532 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.003 local terms energy: -152.928519 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.422 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -548.454173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.454173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.636790 (E_RNA) where: Base-Base interactions energy: -394.974 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.002 local terms energy: -153.661616 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.395 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: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -558.792678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.792678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225922 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.288 local terms energy: -158.828021 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -49.148 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: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -537.416170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.416170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.071166 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.002 local terms energy: -145.576198 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -523.922216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.922216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.574102 (E_RNA) where: Base-Base interactions energy: -378.953 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.015 local terms energy: -145.605760 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -49.181 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: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -527.818746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.818746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.896664 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.007 local terms energy: -140.717396 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -520.209521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.340487 (E_RNA) where: Base-Base interactions energy: -377.902 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.007 local terms energy: -143.624534 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -438.571930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.571930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.205434 (E_RNA) where: Base-Base interactions energy: -320.260 where: short stacking energy: -118.458 Base-Backbone interact. energy: 1.218 local terms energy: -123.163652 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -572.079265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.192241 (E_RNA) where: Base-Base interactions energy: -407.537 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.124 local terms energy: -164.531520 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -561.310520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.310520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.971091 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.001 local terms energy: -163.301249 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -50.745 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: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -553.872594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.872594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.024405 (E_RNA) where: Base-Base interactions energy: -398.850 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.001 local terms energy: -155.172902 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.858 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: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -551.490972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.490972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.818653 (E_RNA) where: Base-Base interactions energy: -394.800 where: short stacking energy: -149.338 Base-Backbone interact. energy: 0.277 local terms energy: -157.294772 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.062 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: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -547.606759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.606759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.393500 (E_RNA) where: Base-Base interactions energy: -396.261 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.002 local terms energy: -152.130921 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.710 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -537.602312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.602312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.350779 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.002 local terms energy: -149.899095 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -531.286329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.286329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.981757 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -147.356 Base-Backbone interact. energy: 0.111 local terms energy: -147.564617 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -509.774191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.774191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.296113 (E_RNA) where: Base-Base interactions energy: -376.922 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.580 local terms energy: -132.793556 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -47.532 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: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -520.691412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.691412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.379301 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.003 local terms energy: -140.813543 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -47.976 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -414.584074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.584074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.554979 (E_RNA) where: Base-Base interactions energy: -300.762 where: short stacking energy: -99.393 Base-Backbone interact. energy: 2.130 local terms energy: -119.923343 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 3.971 (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: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -567.758139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.774667 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.000 local terms energy: -167.520821 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -565.342901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377641 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.001 local terms energy: -163.234130 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -551.690924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.690924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313196 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.001 local terms energy: -151.594527 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.596 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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -550.211662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.787960 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.124 local terms energy: -162.826147 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -52.431 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: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -541.487804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.850868 (E_RNA) where: Base-Base interactions energy: -385.400 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.002 local terms energy: -156.449375 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -543.564811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.610104 (E_RNA) where: Base-Base interactions energy: -386.645 where: short stacking energy: -152.235 Base-Backbone interact. energy: 1.506 local terms energy: -159.470636 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -524.446208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.446208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.179927 (E_RNA) where: Base-Base interactions energy: -386.151 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.649 local terms energy: -138.379433 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -45.696 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -514.312542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.312542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.081404 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.003 local terms energy: -137.140978 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -513.399840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.399840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.957449 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -140.307 Base-Backbone interact. energy: -0.752 local terms energy: -137.247355 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -441.608372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.608372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.580396 (E_RNA) where: Base-Base interactions energy: -334.381 where: short stacking energy: -122.051 Base-Backbone interact. energy: 0.367 local terms energy: -111.565837 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -571.417665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803441 (E_RNA) where: Base-Base interactions energy: -408.278 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.001 local terms energy: -163.523773 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.886 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -561.951719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.951719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.424994 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.001 local terms energy: -160.121121 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -50.402 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -551.934136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.199524 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -150.802 Base-Backbone interact. energy: -0.001 local terms energy: -153.341614 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -552.962731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.962731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.027461 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.003 local terms energy: -147.345391 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.872 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -545.399536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.399536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.934162 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.005 local terms energy: -154.780143 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -536.573288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.573288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.786995 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.028 local terms energy: -146.646438 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -50.132 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -518.809685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.809685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.207363 (E_RNA) where: Base-Base interactions energy: -371.197 where: short stacking energy: -135.270 Base-Backbone interact. energy: -0.158 local terms energy: -147.852282 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -45.459 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -535.837102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.837102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.936263 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.157 local terms energy: -146.470502 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -50.086 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -502.808533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.808533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.266636 (E_RNA) where: Base-Base interactions energy: -373.426 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.001 local terms energy: -129.838833 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -48.107 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: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -423.971580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.971580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.563405 (E_RNA) where: Base-Base interactions energy: -317.460 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.378 local terms energy: -109.725271 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -565.860976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.860976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.316263 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.000 local terms energy: -165.927826 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -48.142 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: 386 Temperature: 0.950000 Total energy: -561.916180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.151243 (E_RNA) where: Base-Base interactions energy: -400.986 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.000 local terms energy: -161.165388 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -555.283335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.283335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.660361 (E_RNA) where: Base-Base interactions energy: -398.555 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.002 local terms energy: -157.103010 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -536.956950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.956950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.316790 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.420 local terms energy: -134.481170 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -47.461 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -541.436253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.436253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.168849 (E_RNA) where: Base-Base interactions energy: -382.830 where: short stacking energy: -144.569 Base-Backbone interact. energy: -0.012 local terms energy: -159.326630 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -536.496482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.496482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.301424 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -145.547 Base-Backbone interact. energy: -0.008 local terms energy: -152.999245 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -535.171970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.171970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.240986 (E_RNA) where: Base-Base interactions energy: -396.033 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.003 local terms energy: -140.205247 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -508.491318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.491318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.256058 (E_RNA) where: Base-Base interactions energy: -363.105 where: short stacking energy: -142.336 Base-Backbone interact. energy: -0.014 local terms energy: -146.136683 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -48.889 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: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -511.090612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.090612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.623869 (E_RNA) where: Base-Base interactions energy: -375.802 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.002 local terms energy: -135.819646 where: bonds (distance) C4'-P energy: -6.324 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -458.134944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.134944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.911833 (E_RNA) where: Base-Base interactions energy: -334.634 where: short stacking energy: -118.209 Base-Backbone interact. energy: -1.536 local terms energy: -125.741701 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -37.241 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -566.920235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.920235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989249 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.042 local terms energy: -166.312902 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -561.795276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.795276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.231808 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.122 local terms energy: -167.845442 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.495 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: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -559.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.141146 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.241 local terms energy: -156.710585 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.408 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: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -551.599498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.890222 (E_RNA) where: Base-Base interactions energy: -399.241 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.291 local terms energy: -152.357676 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -50.472 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: 387 Temperature: 1.100000 Total energy: -538.048734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.048734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.625267 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -148.211 Base-Backbone interact. energy: -0.064 local terms energy: -135.784809 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -46.880 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -537.822281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.822281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.484457 (E_RNA) where: Base-Base interactions energy: -392.059 where: short stacking energy: -146.714 Base-Backbone interact. energy: -0.001 local terms energy: -148.031203 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -530.631143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.631143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.016967 (E_RNA) where: Base-Base interactions energy: -391.797 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.006 local terms energy: -139.214550 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -49.770 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -532.305870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.305870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.986894 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.012 local terms energy: -143.657040 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -513.890538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.890538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.517489 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.007 local terms energy: -131.601563 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -383.864209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.864209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.914656 (E_RNA) where: Base-Base interactions energy: -287.131 where: short stacking energy: -95.732 Base-Backbone interact. energy: -1.945 local terms energy: -100.839404 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -568.192212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.192212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.744761 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.002 local terms energy: -162.583649 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -562.391481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.391481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899713 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.157 local terms energy: -165.883284 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.680 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -557.088274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.088274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226066 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.001 local terms energy: -156.127307 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -538.560586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.560586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.965980 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.002 local terms energy: -128.956054 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -50.134 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: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -544.811112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.932740 (E_RNA) where: Base-Base interactions energy: -391.202 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.002 local terms energy: -153.728986 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.954 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -529.354750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.354750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.625552 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -139.276 Base-Backbone interact. energy: -0.294 local terms energy: -148.593112 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -537.030877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.030877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727532 (E_RNA) where: Base-Base interactions energy: -388.443 where: short stacking energy: -145.707 Base-Backbone interact. energy: -0.001 local terms energy: -149.283622 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -47.789 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -537.010038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.010038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.719948 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.000 local terms energy: -152.452473 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -511.658721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.658721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.846003 (E_RNA) where: Base-Base interactions energy: -374.796 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.008 local terms energy: -138.042791 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -405.717527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.717527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.760313 (E_RNA) where: Base-Base interactions energy: -293.645 where: short stacking energy: -106.400 Base-Backbone interact. energy: -0.687 local terms energy: -116.428964 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 5.043 (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: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -567.890483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389673 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.042 local terms energy: -153.273407 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -51.830 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -564.111607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.111607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568643 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -147.214 Base-Backbone interact. energy: -0.003 local terms energy: -162.855654 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.643 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: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -557.657422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.657422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.099636 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.002 local terms energy: -155.785259 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.024 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -550.233000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.233000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486433 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.001 local terms energy: -153.016799 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.887 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -515.805884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.805884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442507 (E_RNA) where: Base-Base interactions energy: -377.641 where: short stacking energy: -139.412 Base-Backbone interact. energy: -0.298 local terms energy: -138.503195 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -547.496251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.496251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.947143 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.245 local terms energy: -160.866549 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -527.403665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.403665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.410891 (E_RNA) where: Base-Base interactions energy: -374.287 where: short stacking energy: -141.211 Base-Backbone interact. energy: -0.615 local terms energy: -153.508683 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -522.067257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.067257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.565576 (E_RNA) where: Base-Base interactions energy: -377.707 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.159 local terms energy: -144.699866 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -49.019 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: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -513.953362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.953362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.399965 (E_RNA) where: Base-Base interactions energy: -380.140 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.200 local terms energy: -134.060357 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -405.645379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.645379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.373458 (E_RNA) where: Base-Base interactions energy: -306.808 where: short stacking energy: -102.648 Base-Backbone interact. energy: -1.291 local terms energy: -106.275313 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 8.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -571.862819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402623 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.215 local terms energy: -161.956540 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.422 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: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -560.123034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.123034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617885 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -148.726 Base-Backbone interact. energy: -0.044 local terms energy: -159.222191 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -555.201276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.201276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.656108 (E_RNA) where: Base-Base interactions energy: -394.364 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.002 local terms energy: -161.290925 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -50.051 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: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -554.929331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.929331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.779803 (E_RNA) where: Base-Base interactions energy: -393.603 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.001 local terms energy: -162.745356 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -540.170000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.170000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336744 (E_RNA) where: Base-Base interactions energy: -389.135 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.157 local terms energy: -151.044844 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -543.279469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.317264 (E_RNA) where: Base-Base interactions energy: -387.884 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.013 local terms energy: -155.420367 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -45.444 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: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -527.850127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.850127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.177172 (E_RNA) where: Base-Base interactions energy: -374.334 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.029 local terms energy: -153.814257 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -48.659 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -508.827544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.827544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.124511 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -141.088 Base-Backbone interact. energy: -0.016 local terms energy: -127.595899 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -500.346590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.346590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.213186 (E_RNA) where: Base-Base interactions energy: -360.948 where: short stacking energy: -133.770 Base-Backbone interact. energy: -0.049 local terms energy: -140.216515 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -48.853 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: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -401.405711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.405711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.031321 (E_RNA) where: Base-Base interactions energy: -289.510 where: short stacking energy: -99.732 Base-Backbone interact. energy: 0.146 local terms energy: -119.085327 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -571.073738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455834 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.001 local terms energy: -163.230820 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -51.763 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: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -564.558930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.558930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.983444 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.009 local terms energy: -153.952199 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -562.232220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.232220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.598937 (E_RNA) where: Base-Base interactions energy: -404.102 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.015 local terms energy: -158.482639 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -552.103199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.103199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.415190 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.001 local terms energy: -152.176890 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -546.479358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.479358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.115241 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.009 local terms energy: -162.669776 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.196 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -526.167475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.167475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.238998 (E_RNA) where: Base-Base interactions energy: -392.421 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.001 local terms energy: -134.816222 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -507.113060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.113060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.668840 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.158 local terms energy: -134.837005 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -507.621783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.621783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.983043 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.210 local terms energy: -133.983248 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -47.839 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -508.340952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.340952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.744552 (E_RNA) where: Base-Base interactions energy: -375.864 where: short stacking energy: -133.087 Base-Backbone interact. energy: -0.016 local terms energy: -133.864510 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -428.794533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.794533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.457336 (E_RNA) where: Base-Base interactions energy: -331.905 where: short stacking energy: -113.475 Base-Backbone interact. energy: -0.049 local terms energy: -99.502888 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 2.663 (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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -570.915551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108821 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.361 local terms energy: -158.320198 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.476 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -574.983955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.983955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.184871 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.000 local terms energy: -161.237116 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -52.017 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -558.939661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.306355 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.001 local terms energy: -152.647849 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -553.061343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.674435 (E_RNA) where: Base-Base interactions energy: -397.997 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.286 local terms energy: -155.391727 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -536.665437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.665437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.868597 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -145.127 Base-Backbone interact. energy: -0.174 local terms energy: -144.989041 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -549.098046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.098046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.382566 (E_RNA) where: Base-Base interactions energy: -399.349 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.001 local terms energy: -150.032007 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -519.079373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.079373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.061758 (E_RNA) where: Base-Base interactions energy: -375.615 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.004 local terms energy: -144.443447 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -46.644 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: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -505.008271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.008271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446228 (E_RNA) where: Base-Base interactions energy: -357.733 where: short stacking energy: -127.928 Base-Backbone interact. energy: -0.103 local terms energy: -147.610042 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -512.899618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.899618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.163382 (E_RNA) where: Base-Base interactions energy: -379.133 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.018 local terms energy: -135.012853 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -434.881100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.881100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.190138 (E_RNA) where: Base-Base interactions energy: -330.665 where: short stacking energy: -123.437 Base-Backbone interact. energy: 2.009 local terms energy: -111.251392 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -571.295403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494591 (E_RNA) where: Base-Base interactions energy: -402.258 where: short stacking energy: -149.289 Base-Backbone interact. energy: 0.159 local terms energy: -169.395255 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.072 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: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -569.205900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.263414 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.002 local terms energy: -163.242908 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.515 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: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -554.992131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156116 (E_RNA) where: Base-Base interactions energy: -394.407 where: short stacking energy: -146.869 Base-Backbone interact. energy: -0.002 local terms energy: -160.746954 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -50.020 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: 393 Temperature: 1.050000 Total energy: -536.653495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.653495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.855501 (E_RNA) where: Base-Base interactions energy: -387.042 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.296 local terms energy: -149.517765 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.490 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -543.749367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.749367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.836425 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.005 local terms energy: -151.778194 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -46.598 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -532.431844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.431844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.149986 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -155.223 Base-Backbone interact. energy: 0.386 local terms energy: -138.594393 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -532.822121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.822121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.446265 (E_RNA) where: Base-Base interactions energy: -385.586 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.122 local terms energy: -147.738514 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -524.251129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.251129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598771 (E_RNA) where: Base-Base interactions energy: -376.838 where: short stacking energy: -137.653 Base-Backbone interact. energy: -0.003 local terms energy: -147.757698 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -47.210 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: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -501.995832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.995832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.272099 (E_RNA) where: Base-Base interactions energy: -373.280 where: short stacking energy: -138.764 Base-Backbone interact. energy: -0.335 local terms energy: -128.657124 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -46.403 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: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -431.843489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.843489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.735788 (E_RNA) where: Base-Base interactions energy: -331.189 where: short stacking energy: -110.344 Base-Backbone interact. energy: -0.034 local terms energy: -106.512433 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -567.831135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.831135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914990 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.001 local terms energy: -157.787898 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -563.434302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.434302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647211 (E_RNA) where: Base-Base interactions energy: -399.828 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.002 local terms energy: -163.817701 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.586 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -562.882529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.882529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.198440 (E_RNA) where: Base-Base interactions energy: -405.144 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.001 local terms energy: -158.053468 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.948 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -526.206995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.206995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.688946 (E_RNA) where: Base-Base interactions energy: -379.793 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.005 local terms energy: -146.890548 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.326 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: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -542.088904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.088904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364406 (E_RNA) where: Base-Base interactions energy: -393.354 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.000 local terms energy: -149.009519 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.395 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: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -534.067844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.920865 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.124 local terms energy: -151.074564 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -50.611 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: 394 Temperature: 1.200000 Total energy: -538.844913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.844913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.059301 (E_RNA) where: Base-Base interactions energy: -393.425 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.122 local terms energy: -145.512310 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -49.313 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -542.698045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.698045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.042724 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.003 local terms energy: -145.488863 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.997 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -499.219278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.219278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.470151 (E_RNA) where: Base-Base interactions energy: -361.354 where: short stacking energy: -130.993 Base-Backbone interact. energy: 0.718 local terms energy: -138.833576 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -48.905 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -447.862061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.862061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.676965 (E_RNA) where: Base-Base interactions energy: -326.382 where: short stacking energy: -116.463 Base-Backbone interact. energy: -1.306 local terms energy: -121.302024 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -564.452888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.452888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.601361 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.001 local terms energy: -154.328188 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -570.548024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.942572 (E_RNA) where: Base-Base interactions energy: -410.247 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.184 local terms energy: -160.512397 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -562.261745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.261745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.354122 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.001 local terms energy: -154.328514 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -47.559 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: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -549.117661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.117661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.460632 (E_RNA) where: Base-Base interactions energy: -390.876 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.271 local terms energy: -158.313910 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.073 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: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -541.272305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.272305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.533610 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.001 local terms energy: -145.188075 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -539.783485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.783485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.224228 (E_RNA) where: Base-Base interactions energy: -388.067 where: short stacking energy: -147.335 Base-Backbone interact. energy: -0.581 local terms energy: -151.576154 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.043 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: 395 Temperature: 1.200000 Total energy: -528.110609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.110609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.274442 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -139.480 Base-Backbone interact. energy: -0.007 local terms energy: -143.544774 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -50.534 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -493.339102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.339102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.875087 (E_RNA) where: Base-Base interactions energy: -363.024 where: short stacking energy: -133.304 Base-Backbone interact. energy: -0.215 local terms energy: -130.636295 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -49.208 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -504.891140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.891140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.391138 (E_RNA) where: Base-Base interactions energy: -368.717 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.006 local terms energy: -137.430873 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -452.704956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.704956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.515209 (E_RNA) where: Base-Base interactions energy: -330.832 where: short stacking energy: -112.762 Base-Backbone interact. energy: 0.029 local terms energy: -124.712321 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -570.857920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.153744 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.001 local terms energy: -162.129515 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -52.147 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: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -566.558928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.558928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.039815 (E_RNA) where: Base-Base interactions energy: -397.575 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.001 local terms energy: -169.464380 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -49.168 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: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -554.697576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.697576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.798045 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.122 local terms energy: -147.618150 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.287 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: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -551.226345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.226345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839495 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.000 local terms energy: -151.810080 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -554.701488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.701488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972489 (E_RNA) where: Base-Base interactions energy: -396.658 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.157 local terms energy: -158.158039 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -51.524 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -522.631177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.631177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.915765 (E_RNA) where: Base-Base interactions energy: -378.222 where: short stacking energy: -140.881 Base-Backbone interact. energy: -0.002 local terms energy: -144.692062 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -47.182 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -533.333648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.333648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.503920 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.002 local terms energy: -145.372210 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -47.669 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -505.148002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.148002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845718 (E_RNA) where: Base-Base interactions energy: -365.781 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.514 local terms energy: -139.551044 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -45.631 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: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -526.680804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.680804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.085501 (E_RNA) where: Base-Base interactions energy: -375.465 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.011 local terms energy: -151.842386 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -455.285296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.285296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.508055 (E_RNA) where: Base-Base interactions energy: -324.471 where: short stacking energy: -117.340 Base-Backbone interact. energy: -0.882 local terms energy: -132.154957 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -576.942540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.942540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102179 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.001 local terms energy: -169.149330 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -52.761 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -560.147246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.523959 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.001 local terms energy: -166.135645 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -553.168588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.168588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.460917 (E_RNA) where: Base-Base interactions energy: -401.986 where: short stacking energy: -151.922 Base-Backbone interact. energy: -0.002 local terms energy: -151.473651 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.574 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -548.152064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.406643 (E_RNA) where: Base-Base interactions energy: -400.094 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.001 local terms energy: -148.311458 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -544.595387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.595387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.106123 (E_RNA) where: Base-Base interactions energy: -382.120 where: short stacking energy: -145.169 Base-Backbone interact. energy: -0.005 local terms energy: -162.982052 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -51.085 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -534.202004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.202004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.561955 (E_RNA) where: Base-Base interactions energy: -389.447 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.122 local terms energy: -144.992533 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -46.386 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -516.794906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.794906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.246104 (E_RNA) where: Base-Base interactions energy: -376.288 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.105 local terms energy: -140.853229 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -50.253 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -527.846148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.846148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.279424 (E_RNA) where: Base-Base interactions energy: -375.162 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.008 local terms energy: -153.109765 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.382 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: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -475.474999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.474999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.480949 (E_RNA) where: Base-Base interactions energy: -345.379 where: short stacking energy: -118.436 Base-Backbone interact. energy: -0.014 local terms energy: -131.087780 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -445.552886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.552886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.631881 (E_RNA) where: Base-Base interactions energy: -326.589 where: short stacking energy: -129.524 Base-Backbone interact. energy: 4.699 local terms energy: -128.742071 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -36.615 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: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -571.758702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.910445 (E_RNA) where: Base-Base interactions energy: -408.218 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.003 local terms energy: -163.690241 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -51.684 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -559.110935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.110935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.559981 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.001 local terms energy: -155.901565 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -50.119 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -560.778498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.181141 (E_RNA) where: Base-Base interactions energy: -401.269 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.001 local terms energy: -159.911133 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -554.769321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.769321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.095853 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -147.970 Base-Backbone interact. energy: -0.001 local terms energy: -155.138361 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -539.033593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.033593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.187933 (E_RNA) where: Base-Base interactions energy: -386.512 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.001 local terms energy: -152.675415 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -47.899 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -543.309790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.309790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737179 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.016 local terms energy: -148.419738 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -520.738165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.738165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.851307 (E_RNA) where: Base-Base interactions energy: -381.796 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.124 local terms energy: -138.931518 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -510.789982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.789982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.248319 (E_RNA) where: Base-Base interactions energy: -375.398 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.138 local terms energy: -135.712610 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -46.420 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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -471.891618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.891618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.116448 (E_RNA) where: Base-Base interactions energy: -352.773 where: short stacking energy: -132.014 Base-Backbone interact. energy: 0.467 local terms energy: -120.810378 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -453.006866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.006866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.179637 (E_RNA) where: Base-Base interactions energy: -331.052 where: short stacking energy: -110.363 Base-Backbone interact. energy: -0.265 local terms energy: -125.861885 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -568.343292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.594462 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -159.833 Base-Backbone interact. energy: 0.786 local terms energy: -161.625167 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.714 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: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -564.881307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.017796 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.004 local terms energy: -167.651531 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -560.282027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.282027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703027 (E_RNA) where: Base-Base interactions energy: -401.520 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.211 local terms energy: -158.972337 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -48.525 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -541.171698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.171698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.355695 (E_RNA) where: Base-Base interactions energy: -388.195 where: short stacking energy: -146.653 Base-Backbone interact. energy: -0.001 local terms energy: -153.159886 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -552.880307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.880307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.686978 (E_RNA) where: Base-Base interactions energy: -399.778 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.001 local terms energy: -153.907370 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.297 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -532.311144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.311144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.718459 (E_RNA) where: Base-Base interactions energy: -389.749 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.038 local terms energy: -143.845498 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -540.292025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.292025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.982292 (E_RNA) where: Base-Base interactions energy: -383.869 where: short stacking energy: -144.037 Base-Backbone interact. energy: -0.001 local terms energy: -157.112440 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -531.426304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.426304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748606 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -146.931 Base-Backbone interact. energy: -0.007 local terms energy: -139.261131 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -49.337 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: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -484.777146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.777146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.616352 (E_RNA) where: Base-Base interactions energy: -349.850 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.426 local terms energy: -135.340787 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -451.820544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.820544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.124425 (E_RNA) where: Base-Base interactions energy: -329.707 where: short stacking energy: -119.520 Base-Backbone interact. energy: 3.177 local terms energy: -131.594429 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -571.029675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.029675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313309 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.000 local terms energy: -167.023442 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -50.289 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -553.276703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.276703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.665850 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.009 local terms energy: -154.342939 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -563.323796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.323796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568238 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.001 local terms energy: -157.093754 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -551.362553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.362553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.386960 (E_RNA) where: Base-Base interactions energy: -400.343 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.001 local terms energy: -152.042691 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.103 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: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -528.806347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.806347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.906171 (E_RNA) where: Base-Base interactions energy: -383.366 where: short stacking energy: -140.684 Base-Backbone interact. energy: -0.005 local terms energy: -146.034141 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -537.079910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.079910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.338201 (E_RNA) where: Base-Base interactions energy: -388.051 where: short stacking energy: -143.933 Base-Backbone interact. energy: -0.290 local terms energy: -148.996896 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -534.824127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.824127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.004669 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.238 local terms energy: -149.948129 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -533.493077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.493077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.765591 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.000 local terms energy: -152.653320 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -496.941294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.941294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.249420 (E_RNA) where: Base-Base interactions energy: -363.655 where: short stacking energy: -134.020 Base-Backbone interact. energy: -0.125 local terms energy: -134.469164 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -449.155730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.155730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.542895 (E_RNA) where: Base-Base interactions energy: -332.751 where: short stacking energy: -109.352 Base-Backbone interact. energy: 1.346 local terms energy: -121.758845 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -567.288591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.288591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618184 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.009 local terms energy: -164.597160 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.127 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -558.715046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.715046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007204 (E_RNA) where: Base-Base interactions energy: -405.119 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.001 local terms energy: -153.887196 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -48.959 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -559.328052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.328052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.490322 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.002 local terms energy: -159.164568 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.663 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: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -540.594381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.594381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.858583 (E_RNA) where: Base-Base interactions energy: -390.604 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.001 local terms energy: -150.555870 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.264 (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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -548.565397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.565397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928883 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.001 local terms energy: -154.838800 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -543.283233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.812299 (E_RNA) where: Base-Base interactions energy: -394.754 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.005 local terms energy: -149.053780 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -51.590 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -533.459323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.459323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846137 (E_RNA) where: Base-Base interactions energy: -383.257 where: short stacking energy: -143.498 Base-Backbone interact. energy: -0.002 local terms energy: -150.587259 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -535.130566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.130566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.552264 (E_RNA) where: Base-Base interactions energy: -367.780 where: short stacking energy: -139.112 Base-Backbone interact. energy: -0.156 local terms energy: -167.615743 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.492 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: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -502.079576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.079576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.964227 (E_RNA) where: Base-Base interactions energy: -366.147 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.006 local terms energy: -136.811531 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -453.090169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.090169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.246022 (E_RNA) where: Base-Base interactions energy: -332.712 where: short stacking energy: -123.767 Base-Backbone interact. energy: -1.231 local terms energy: -124.302774 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -570.426471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.426471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.447839 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.003 local terms energy: -166.452845 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -551.676237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.676237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760936 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.632 local terms energy: -148.906996 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -560.783016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.154064 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.011 local terms energy: -161.636952 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -544.885158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.885158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.231040 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -142.536 Base-Backbone interact. energy: -0.002 local terms energy: -160.852832 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -549.599375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.284205 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.000 local terms energy: -156.399658 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -534.856854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.856854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.500974 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.001 local terms energy: -144.190492 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.679 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: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -526.411525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.076590 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.281 local terms energy: -139.212391 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -49.241 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: 402 Temperature: 1.250000 Total energy: -520.279335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.279335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.673606 (E_RNA) where: Base-Base interactions energy: -375.692 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.174 local terms energy: -144.806785 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -506.452147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.452147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.787345 (E_RNA) where: Base-Base interactions energy: -372.781 where: short stacking energy: -142.938 Base-Backbone interact. energy: -0.048 local terms energy: -133.958280 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -50.224 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -438.648392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.648392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.638558 (E_RNA) where: Base-Base interactions energy: -320.176 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.874 local terms energy: -122.813452 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -580.387717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568939 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.013 local terms energy: -167.148056 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.006 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -565.480830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066511 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.001 local terms energy: -169.078303 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -552.563310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.563310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925454 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.593 local terms energy: -151.435674 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -48.751 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -537.271822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.271822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.781125 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.317 local terms energy: -149.152596 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.606 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: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -548.273593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.273593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.904089 (E_RNA) where: Base-Base interactions energy: -396.912 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.042 local terms energy: -151.949821 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.535 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: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -539.086329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.086329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864210 (E_RNA) where: Base-Base interactions energy: -389.657 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.002 local terms energy: -150.205745 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.636 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -528.080477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.080477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392574 (E_RNA) where: Base-Base interactions energy: -380.024 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.077 local terms energy: -148.291123 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -48.813 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: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -506.903759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.903759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.396412 (E_RNA) where: Base-Base interactions energy: -372.687 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.327 local terms energy: -134.382766 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -508.354276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.231897 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -149.849 Base-Backbone interact. energy: 1.047 local terms energy: -113.105318 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -417.021995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.021995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.768070 (E_RNA) where: Base-Base interactions energy: -295.515 where: short stacking energy: -103.415 Base-Backbone interact. energy: -0.328 local terms energy: -125.925060 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -571.446375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.958159 (E_RNA) where: Base-Base interactions energy: -410.073 where: short stacking energy: -152.489 Base-Backbone interact. energy: 1.437 local terms energy: -163.321376 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.094 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -560.777650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.777650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.196739 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.002 local terms energy: -162.262773 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.293 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -558.512608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.512608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.029383 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.001 local terms energy: -161.793564 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.476 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: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -545.485708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.485708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.564671 (E_RNA) where: Base-Base interactions energy: -389.326 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.041 local terms energy: -156.197039 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -49.148 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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -549.808492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.174010 (E_RNA) where: Base-Base interactions energy: -395.453 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.000 local terms energy: -154.720387 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -540.223026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.223026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.591374 (E_RNA) where: Base-Base interactions energy: -388.467 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.002 local terms energy: -152.122407 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -46.981 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -539.618785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.618785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.751934 (E_RNA) where: Base-Base interactions energy: -399.859 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.042 local terms energy: -139.851500 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.291 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: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -510.263194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.263194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.828524 (E_RNA) where: Base-Base interactions energy: -375.508 where: short stacking energy: -142.557 Base-Backbone interact. energy: -0.173 local terms energy: -135.147747 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -45.568 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -454.487927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.487927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103906 (E_RNA) where: Base-Base interactions energy: -315.730 where: short stacking energy: -109.157 Base-Backbone interact. energy: -0.674 local terms energy: -142.700344 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -498.689206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.689206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.455991 (E_RNA) where: Base-Base interactions energy: -368.143 where: short stacking energy: -134.351 Base-Backbone interact. energy: 0.153 local terms energy: -131.465930 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -569.204535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355297 (E_RNA) where: Base-Base interactions energy: -396.620 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.003 local terms energy: -172.732505 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -53.206 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: 405 Temperature: 0.950000 Total energy: -561.145364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.145364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.273616 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.001 local terms energy: -161.612458 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -52.578 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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -562.221805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.644115 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.041 local terms energy: -161.941243 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -556.892612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.892612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.974734 (E_RNA) where: Base-Base interactions energy: -393.497 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.003 local terms energy: -163.475262 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.516 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: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -546.718020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.718020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.831007 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.001 local terms energy: -154.021374 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -524.518911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.518911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.332951 (E_RNA) where: Base-Base interactions energy: -380.891 where: short stacking energy: -142.229 Base-Backbone interact. energy: -0.001 local terms energy: -144.441925 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -535.858335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.858335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.906990 (E_RNA) where: Base-Base interactions energy: -382.385 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.000 local terms energy: -154.521376 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -500.283900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.283900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.220347 (E_RNA) where: Base-Base interactions energy: -358.368 where: short stacking energy: -129.846 Base-Backbone interact. energy: -0.246 local terms energy: -142.606363 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -458.948699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.948699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.189143 (E_RNA) where: Base-Base interactions energy: -330.818 where: short stacking energy: -117.698 Base-Backbone interact. energy: -0.520 local terms energy: -132.851232 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -489.295762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.295762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.895033 (E_RNA) where: Base-Base interactions energy: -365.942 where: short stacking energy: -133.004 Base-Backbone interact. energy: 5.943 local terms energy: -129.896455 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -44.860 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: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -567.472095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.844297 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.000 local terms energy: -162.846839 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.000 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -565.517689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.517689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.785631 (E_RNA) where: Base-Base interactions energy: -403.030 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.002 local terms energy: -162.753547 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -52.780 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: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -561.350253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.499785 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.000 local terms energy: -163.787987 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -47.699 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: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -546.915969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.915969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132222 (E_RNA) where: Base-Base interactions energy: -397.864 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.239 local terms energy: -149.028525 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -545.152201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.152201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612624 (E_RNA) where: Base-Base interactions energy: -395.879 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.000 local terms energy: -149.733337 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -51.370 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: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -516.266867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.266867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.778304 (E_RNA) where: Base-Base interactions energy: -386.683 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.215 local terms energy: -129.879510 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -7.912 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.228 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -520.544710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.544710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.580943 (E_RNA) where: Base-Base interactions energy: -375.575 where: short stacking energy: -140.687 Base-Backbone interact. energy: -0.076 local terms energy: -145.929238 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -47.155 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -519.632041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.632041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.248636 (E_RNA) where: Base-Base interactions energy: -383.519 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.483 local terms energy: -136.246191 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -45.663 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -501.740101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.740101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.205797 (E_RNA) where: Base-Base interactions energy: -381.110 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.001 local terms energy: -121.095327 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -46.220 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -444.508327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.508327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.608709 (E_RNA) where: Base-Base interactions energy: -327.114 where: short stacking energy: -120.390 Base-Backbone interact. energy: -0.447 local terms energy: -121.047610 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -579.942206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.112878 (E_RNA) where: Base-Base interactions energy: -410.732 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.158 local terms energy: -169.222715 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -51.296 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -567.116899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.116899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452305 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.002 local terms energy: -168.207489 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.044 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -573.224855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.224855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447722 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.002 local terms energy: -164.320851 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -52.584 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -555.148495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.148495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.571553 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.575 local terms energy: -156.724584 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.978 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -542.826712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.826712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.253346 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.002 local terms energy: -147.861412 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.266 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -528.615941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.615941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.984215 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.004 local terms energy: -135.824537 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -46.876 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -518.060783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.060783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.746581 (E_RNA) where: Base-Base interactions energy: -375.217 where: short stacking energy: -137.648 Base-Backbone interact. energy: -0.282 local terms energy: -143.247406 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -519.579900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.579900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.106826 (E_RNA) where: Base-Base interactions energy: -381.845 where: short stacking energy: -143.291 Base-Backbone interact. energy: -0.006 local terms energy: -138.255804 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -48.430 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -491.656152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.656152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.375389 (E_RNA) where: Base-Base interactions energy: -360.259 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.211 local terms energy: -131.905497 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -43.388 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -437.877258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.877258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.867243 (E_RNA) where: Base-Base interactions energy: -323.069 where: short stacking energy: -113.913 Base-Backbone interact. energy: -0.019 local terms energy: -120.916835 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -568.556250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.556250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696855 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.279 local terms energy: -158.041393 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.688 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -561.516342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.516342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.757033 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.007 local terms energy: -166.210139 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -48.630 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: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -552.426069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.076163 (E_RNA) where: Base-Base interactions energy: -396.221 where: short stacking energy: -147.784 Base-Backbone interact. energy: -0.027 local terms energy: -158.355078 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -560.370132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.370132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.840471 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.000 local terms energy: -151.757108 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.470 (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: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -533.630639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.630639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.593891 (E_RNA) where: Base-Base interactions energy: -389.063 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.005 local terms energy: -145.525948 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -538.157756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.157756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.425266 (E_RNA) where: Base-Base interactions energy: -394.576 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.001 local terms energy: -143.847676 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -523.417324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.417324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.557439 (E_RNA) where: Base-Base interactions energy: -393.131 where: short stacking energy: -144.707 Base-Backbone interact. energy: -0.001 local terms energy: -130.425360 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -524.157145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.157145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.316467 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -138.187 Base-Backbone interact. energy: -0.002 local terms energy: -138.325889 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -46.681 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -452.881958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.881958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.506452 (E_RNA) where: Base-Base interactions energy: -332.064 where: short stacking energy: -111.706 Base-Backbone interact. energy: -0.844 local terms energy: -123.598912 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -496.506032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.506032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.096193 (E_RNA) where: Base-Base interactions energy: -359.471 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.164 local terms energy: -137.461381 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -44.782 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -572.647283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.001887 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.001 local terms energy: -166.052099 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -559.583020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.583020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104327 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.163 local terms energy: -161.411824 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -50.673 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -553.436373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.436373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.617274 (E_RNA) where: Base-Base interactions energy: -394.025 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.002 local terms energy: -159.590236 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.832 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -530.229978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.229978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.662756 (E_RNA) where: Base-Base interactions energy: -400.881 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.004 local terms energy: -131.698607 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -542.014850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.014850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.210436 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.004 local terms energy: -152.072681 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -533.893084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.893084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.855473 (E_RNA) where: Base-Base interactions energy: -387.683 where: short stacking energy: -145.533 Base-Backbone interact. energy: 0.617 local terms energy: -149.131516 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -530.606948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.606948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003771 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -144.014 Base-Backbone interact. energy: -0.007 local terms energy: -142.821747 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -48.134 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: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -524.268367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.268367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.389122 (E_RNA) where: Base-Base interactions energy: -374.651 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.031 local terms energy: -150.706836 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -414.250035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.250035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.203837 (E_RNA) where: Base-Base interactions energy: -302.443 where: short stacking energy: -104.707 Base-Backbone interact. energy: -0.112 local terms energy: -113.648890 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 1.954 (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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -464.377291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.377291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.191229 (E_RNA) where: Base-Base interactions energy: -345.736 where: short stacking energy: -125.150 Base-Backbone interact. energy: -0.296 local terms energy: -125.159870 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -561.959624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124115 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.413 local terms energy: -156.359557 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -48.164 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: 410 Temperature: 0.950000 Total energy: -566.143372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.143372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711801 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.280 local terms energy: -163.202027 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.647 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: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -556.984949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.984949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237001 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.002 local terms energy: -169.040317 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -536.366635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.366635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.701179 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.000 local terms energy: -150.617147 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -555.144071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.144071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399475 (E_RNA) where: Base-Base interactions energy: -400.426 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.575 local terms energy: -154.399205 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -547.655372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.655372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.921192 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.004 local terms energy: -148.500126 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -534.913339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.913339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.360777 (E_RNA) where: Base-Base interactions energy: -385.190 where: short stacking energy: -145.291 Base-Backbone interact. energy: -0.008 local terms energy: -150.162518 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.641 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -525.099629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.099629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.426575 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.002 local terms energy: -145.617578 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -491.772249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.772249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.441384 (E_RNA) where: Base-Base interactions energy: -357.694 where: short stacking energy: -131.986 Base-Backbone interact. energy: -0.217 local terms energy: -134.529503 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -43.506 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -451.258586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.258586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.039296 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -119.105 Base-Backbone interact. energy: -1.456 local terms energy: -129.668672 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -572.222679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.222679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.641220 (E_RNA) where: Base-Base interactions energy: -413.036 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.002 local terms energy: -159.603404 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -51.204 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -566.319107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.319107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.469598 (E_RNA) where: Base-Base interactions energy: -397.492 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.000 local terms energy: -168.977292 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.577 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: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -562.109665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.109665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513225 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.005 local terms energy: -158.594746 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.837 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: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -553.348588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.348588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.772306 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.412 local terms energy: -162.019796 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.192 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: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -524.800633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.800633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.349733 (E_RNA) where: Base-Base interactions energy: -388.107 where: short stacking energy: -146.030 Base-Backbone interact. energy: -0.010 local terms energy: -137.232797 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -537.676699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.676699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.190252 (E_RNA) where: Base-Base interactions energy: -383.294 where: short stacking energy: -144.762 Base-Backbone interact. energy: 0.298 local terms energy: -155.193927 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -51.552 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: 411 Temperature: 1.200000 Total energy: -532.953507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.953507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.153913 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.003 local terms energy: -146.745884 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.434 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: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -496.596840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.596840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.424018 (E_RNA) where: Base-Base interactions energy: -365.615 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.186 local terms energy: -131.623173 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -41.697 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -511.259137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.259137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.424682 (E_RNA) where: Base-Base interactions energy: -371.716 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.605 local terms energy: -139.103612 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.848 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: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -451.560173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.560173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.529171 (E_RNA) where: Base-Base interactions energy: -329.664 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.444 local terms energy: -126.758335 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -573.186286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.186286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.479731 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.002 local terms energy: -162.119696 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.482 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -554.191168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.191168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.587512 (E_RNA) where: Base-Base interactions energy: -387.318 where: short stacking energy: -148.258 Base-Backbone interact. energy: -0.001 local terms energy: -167.268312 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -559.174587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.174587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.684129 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.007 local terms energy: -159.269497 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -568.371095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.371095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.516107 (E_RNA) where: Base-Base interactions energy: -403.582 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.004 local terms energy: -164.929701 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -542.055747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.055747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.696525 (E_RNA) where: Base-Base interactions energy: -386.534 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.003 local terms energy: -156.159415 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -522.453728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.453728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.691775 (E_RNA) where: Base-Base interactions energy: -381.219 where: short stacking energy: -143.956 Base-Backbone interact. energy: 0.974 local terms energy: -142.511218 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -516.330220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.330220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.851438 (E_RNA) where: Base-Base interactions energy: -372.027 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.164 local terms energy: -145.659685 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -46.233 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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -528.622990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.622990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279448 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.002 local terms energy: -144.041197 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -531.706396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.706396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.519852 (E_RNA) where: Base-Base interactions energy: -385.210 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.004 local terms energy: -147.305983 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -426.639274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.639274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.667928 (E_RNA) where: Base-Base interactions energy: -312.734 where: short stacking energy: -106.305 Base-Backbone interact. energy: -0.630 local terms energy: -118.303909 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -576.510729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.510729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.580107 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.003 local terms energy: -161.620915 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -561.284905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.284905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759944 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.001 local terms energy: -157.399017 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -556.801090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.801090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.259619 (E_RNA) where: Base-Base interactions energy: -402.104 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.034 local terms energy: -155.121981 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -50.395 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: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -557.764943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.764943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.373790 (E_RNA) where: Base-Base interactions energy: -401.999 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.011 local terms energy: -156.363873 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -539.023379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.023379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.091551 (E_RNA) where: Base-Base interactions energy: -385.158 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.093 local terms energy: -154.840291 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -51.142 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: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -505.777444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.777444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.980094 (E_RNA) where: Base-Base interactions energy: -362.183 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.005 local terms energy: -143.791731 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -515.046184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.046184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.284164 (E_RNA) where: Base-Base interactions energy: -372.426 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.162 local terms energy: -145.945483 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -527.742477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.742477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.128021 (E_RNA) where: Base-Base interactions energy: -384.301 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.005 local terms energy: -143.822366 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -47.846 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -527.329659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.329659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.783360 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.722 local terms energy: -144.357297 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -47.182 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -412.428786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.428786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.686275 (E_RNA) where: Base-Base interactions energy: -298.774 where: short stacking energy: -108.711 Base-Backbone interact. energy: -0.727 local terms energy: -120.185082 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -569.497014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.497014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773997 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.004 local terms energy: -161.349926 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -570.221750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.221750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467677 (E_RNA) where: Base-Base interactions energy: -402.399 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.158 local terms energy: -167.911477 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -52.694 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: 414 Temperature: 1.000000 Total energy: -542.043178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.043178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.467416 (E_RNA) where: Base-Base interactions energy: -388.796 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.174 local terms energy: -153.497978 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.568 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -554.591902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.591902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.086341 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.043 local terms energy: -151.450038 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.737 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: 414 Temperature: 1.100000 Total energy: -540.260238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.260238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799197 (E_RNA) where: Base-Base interactions energy: -382.967 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.354 local terms energy: -157.478254 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -46.951 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: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -529.223378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.223378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.142929 (E_RNA) where: Base-Base interactions energy: -383.681 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.239 local terms energy: -146.222963 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -520.468243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.468243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.779057 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -142.383 Base-Backbone interact. energy: -0.284 local terms energy: -130.845992 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -45.282 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: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -510.641871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.641871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.857966 (E_RNA) where: Base-Base interactions energy: -372.553 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.035 local terms energy: -138.269616 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -50.184 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: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -517.321790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.321790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.747267 (E_RNA) where: Base-Base interactions energy: -382.493 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.244 local terms energy: -135.010618 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -51.303 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: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -457.451205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.451205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.835801 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -132.612 Base-Backbone interact. energy: 0.237 local terms energy: -111.294619 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -576.278553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.278553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.504951 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.001 local terms energy: -170.271169 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -554.785196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.785196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.072443 (E_RNA) where: Base-Base interactions energy: -393.222 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.001 local terms energy: -161.848933 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.232 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: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -563.497163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.497163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.863952 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.002 local terms energy: -162.243893 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -543.869961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.869961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071451 (E_RNA) where: Base-Base interactions energy: -397.642 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.024 local terms energy: -146.405188 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -549.962231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467752 (E_RNA) where: Base-Base interactions energy: -397.719 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.122 local terms energy: -152.626517 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -535.231197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.231197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653422 (E_RNA) where: Base-Base interactions energy: -386.288 where: short stacking energy: -139.818 Base-Backbone interact. energy: -0.240 local terms energy: -149.125164 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.307 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -505.138834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.138834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.526811 (E_RNA) where: Base-Base interactions energy: -364.503 where: short stacking energy: -129.893 Base-Backbone interact. energy: -0.013 local terms energy: -141.011516 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -47.417 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -511.687750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.687750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.189904 (E_RNA) where: Base-Base interactions energy: -372.947 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.004 local terms energy: -139.238700 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -46.076 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: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -516.665763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.665763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.437386 (E_RNA) where: Base-Base interactions energy: -371.142 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.023 local terms energy: -146.272661 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.119 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -462.928345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.928345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.698811 (E_RNA) where: Base-Base interactions energy: -347.175 where: short stacking energy: -125.868 Base-Backbone interact. energy: 7.609 local terms energy: -125.133332 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -566.766155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.766155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.022690 (E_RNA) where: Base-Base interactions energy: -400.678 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.289 local terms energy: -166.689217 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -549.862921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.862921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.146250 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.008 local terms energy: -153.202862 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -559.930795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088333 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.027 local terms energy: -165.194179 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -553.919185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.919185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.128969 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.000 local terms energy: -157.034276 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -543.572176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.572176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.741810 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.002 local terms energy: -143.787304 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -546.821645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.821645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.384455 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.000 local terms energy: -148.834372 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -49.600 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: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -514.066925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.066925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.806366 (E_RNA) where: Base-Base interactions energy: -373.334 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.002 local terms energy: -141.470839 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -511.708422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.708422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.431934 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.088 local terms energy: -138.900300 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.933 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: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -525.304245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.304245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.579870 (E_RNA) where: Base-Base interactions energy: -379.772 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.001 local terms energy: -145.806675 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -48.518 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -461.608677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.608677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.404749 (E_RNA) where: Base-Base interactions energy: -342.810 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.496 local terms energy: -120.098848 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.768 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: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -566.245007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.245007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.421263 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.000 local terms energy: -161.972424 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -565.467479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791466 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.004 local terms energy: -159.522396 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.759 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: 417 Temperature: 1.000000 Total energy: -563.857873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.857873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271227 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.001 local terms energy: -159.716761 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -50.985 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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -547.492853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.492853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839860 (E_RNA) where: Base-Base interactions energy: -390.546 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.006 local terms energy: -157.287634 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.990 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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -548.641671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.908563 (E_RNA) where: Base-Base interactions energy: -390.022 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.012 local terms energy: -158.874934 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -537.904602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.904602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.283051 (E_RNA) where: Base-Base interactions energy: -377.695 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.003 local terms energy: -160.585800 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -521.855469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.855469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.176618 (E_RNA) where: Base-Base interactions energy: -388.376 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.005 local terms energy: -134.175710 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -502.236897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.236897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.068512 (E_RNA) where: Base-Base interactions energy: -364.912 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.007 local terms energy: -138.149372 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -507.312919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.312919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.662203 (E_RNA) where: Base-Base interactions energy: -360.253 where: short stacking energy: -127.193 Base-Backbone interact. energy: -0.001 local terms energy: -147.408102 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -455.225722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.225722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.536216 (E_RNA) where: Base-Base interactions energy: -319.892 where: short stacking energy: -116.405 Base-Backbone interact. energy: -1.164 local terms energy: -137.531150 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -576.392518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.392518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774991 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.007 local terms energy: -167.304624 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -51.921 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -557.737329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.737329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.190397 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.157 local terms energy: -147.954530 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -46.219 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: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -565.059634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.392479 (E_RNA) where: Base-Base interactions energy: -410.475 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.238 local terms energy: -154.679082 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.665 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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -550.484223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.910792 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.317 local terms energy: -146.778851 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.966 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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -541.504740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.504740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995203 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.006 local terms energy: -154.421312 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -50.570 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: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -543.806519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.806519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.939358 (E_RNA) where: Base-Base interactions energy: -381.305 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.007 local terms energy: -162.627783 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.538 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: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -515.861441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.861441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.216608 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.001 local terms energy: -144.258077 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -45.169 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -515.457045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.457045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.031124 (E_RNA) where: Base-Base interactions energy: -374.348 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.221 local terms energy: -142.468925 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -502.262508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.262508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.024703 (E_RNA) where: Base-Base interactions energy: -370.567 where: short stacking energy: -135.521 Base-Backbone interact. energy: -0.242 local terms energy: -132.215376 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -45.365 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: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -463.283600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.283600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.918485 (E_RNA) where: Base-Base interactions energy: -337.045 where: short stacking energy: -114.132 Base-Backbone interact. energy: -0.762 local terms energy: -127.111898 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -573.823974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.996287 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.001 local terms energy: -166.154137 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -570.864092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.180907 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.006 local terms energy: -175.066464 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -561.958973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.410552 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.019 local terms energy: -160.740037 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.814 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -548.967495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409956 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.001 local terms energy: -154.486623 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.102 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -543.417768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.417768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.493988 (E_RNA) where: Base-Base interactions energy: -402.386 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.001 local terms energy: -141.106706 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.150 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: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -530.578156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.578156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.142957 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.077 local terms energy: -133.784775 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -507.585776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.585776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.798601 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -141.911 Base-Backbone interact. energy: -0.243 local terms energy: -126.667359 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -45.477 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: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -507.680361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.680361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.101832 (E_RNA) where: Base-Base interactions energy: -369.229 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.061 local terms energy: -139.541243 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -509.074153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.074153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.485700 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -138.230 Base-Backbone interact. energy: -0.001 local terms energy: -141.537622 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -45.673 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: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -444.897681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.897681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.419016 (E_RNA) where: Base-Base interactions energy: -335.346 where: short stacking energy: -124.986 Base-Backbone interact. energy: -2.396 local terms energy: -111.677098 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -567.768777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.768777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.972315 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.001 local terms energy: -160.675756 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.070 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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -568.238451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.650134 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.588 local terms energy: -167.206461 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -557.935741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.935741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.260314 (E_RNA) where: Base-Base interactions energy: -398.574 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.588 local terms energy: -159.098317 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -51.151 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -552.609874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.609874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.068009 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.001 local terms energy: -160.566695 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -46.815 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -542.751181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.751181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.285555 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -143.266 Base-Backbone interact. energy: -0.014 local terms energy: -162.387674 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -50.980 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -536.644894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.644894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.048656 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.032 local terms energy: -145.442455 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -47.995 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -509.089572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.089572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.510884 (E_RNA) where: Base-Base interactions energy: -361.652 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.007 local terms energy: -147.851522 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -45.170 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: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -512.329415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.329415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.624149 (E_RNA) where: Base-Base interactions energy: -381.862 where: short stacking energy: -141.058 Base-Backbone interact. energy: -0.005 local terms energy: -130.757803 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -47.440 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: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -472.982578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.982578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.294557 (E_RNA) where: Base-Base interactions energy: -343.798 where: short stacking energy: -124.570 Base-Backbone interact. energy: -1.057 local terms energy: -133.439584 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -496.523786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.523786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.885295 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.080 local terms energy: -127.117682 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -575.337277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.337277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.816479 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.001 local terms energy: -169.913571 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -564.848562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.133703 (E_RNA) where: Base-Base interactions energy: -399.419 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.000 local terms energy: -165.849779 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -560.387724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.387724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.903430 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.005 local terms energy: -154.299050 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.516 (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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -542.471518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.471518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.528708 (E_RNA) where: Base-Base interactions energy: -394.438 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.217 local terms energy: -147.873356 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.537 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: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -539.126490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.126490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.293270 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.213 local terms energy: -142.999711 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -529.953845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.534050 (E_RNA) where: Base-Base interactions energy: -386.822 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.038 local terms energy: -143.674283 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -47.299 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -505.059658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.059658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.518657 (E_RNA) where: Base-Base interactions energy: -358.507 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.083 local terms energy: -148.103130 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 1.459 (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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -508.217244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.217244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.804884 (E_RNA) where: Base-Base interactions energy: -384.069 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.169 local terms energy: -124.566820 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -46.760 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: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -453.436903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.436903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.502101 (E_RNA) where: Base-Base interactions energy: -331.318 where: short stacking energy: -123.426 Base-Backbone interact. energy: 0.532 local terms energy: -125.821336 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -503.014505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.014505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.878577 (E_RNA) where: Base-Base interactions energy: -361.854 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.005 local terms energy: -142.019661 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -565.862064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.349599 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.290 local terms energy: -161.433924 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -49.063 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: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -563.364894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.364894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.675367 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.024 local terms energy: -161.306529 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.404 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -555.620481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.620481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.959535 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -151.675 Base-Backbone interact. energy: 1.610 local terms energy: -158.692150 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -49.592 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: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -544.771374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.771374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.734224 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.006 local terms energy: -148.085927 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.360 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -552.110903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.110903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.774510 (E_RNA) where: Base-Base interactions energy: -394.756 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.001 local terms energy: -158.017790 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -51.680 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -538.446105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.446105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.108971 (E_RNA) where: Base-Base interactions energy: -384.931 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.001 local terms energy: -154.177313 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.830 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -514.773340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.773340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.835440 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.126 local terms energy: -125.973222 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -46.107 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: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -510.722493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.722493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.932618 (E_RNA) where: Base-Base interactions energy: -362.089 where: short stacking energy: -134.383 Base-Backbone interact. energy: -0.002 local terms energy: -149.842062 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -514.151327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.151327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.427622 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.004 local terms energy: -135.616354 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -455.075774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.075774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.931472 (E_RNA) where: Base-Base interactions energy: -337.709 where: short stacking energy: -116.673 Base-Backbone interact. energy: -0.775 local terms energy: -119.447019 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -569.181328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.181328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.467712 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.280 local terms energy: -159.854530 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -571.037733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.037733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205584 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.001 local terms energy: -166.515080 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -553.843709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.057901 (E_RNA) where: Base-Base interactions energy: -394.650 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.004 local terms energy: -159.404146 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.296 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -560.520345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.520345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.878515 (E_RNA) where: Base-Base interactions energy: -394.440 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.000 local terms energy: -166.438527 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -543.466096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.466096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.610398 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.161 local terms energy: -153.057622 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -51.955 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -528.599196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.599196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.952331 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -140.732 Base-Backbone interact. energy: -0.044 local terms energy: -147.074594 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -47.987 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: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -527.466743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.466743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.383539 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.218 local terms energy: -139.315457 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -50.591 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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -508.044073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.044073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.231188 (E_RNA) where: Base-Base interactions energy: -370.511 where: short stacking energy: -134.534 Base-Backbone interact. energy: -0.181 local terms energy: -137.538622 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -46.745 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: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -502.421015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.421015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.919632 (E_RNA) where: Base-Base interactions energy: -365.576 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.084 local terms energy: -137.685475 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -439.757491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.757491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.501886 (E_RNA) where: Base-Base interactions energy: -319.096 where: short stacking energy: -114.036 Base-Backbone interact. energy: 1.965 local terms energy: -124.370837 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -571.573534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.573534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992450 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.001 local terms energy: -166.760169 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -561.603580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.603580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.864713 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.000 local terms energy: -156.694861 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.776 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: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -557.268502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.268502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.690294 (E_RNA) where: Base-Base interactions energy: -401.322 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.001 local terms energy: -156.366843 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.347 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -554.955304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.955304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.854670 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.001 local terms energy: -154.570358 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -50.504 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: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -540.729178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.729178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.846108 (E_RNA) where: Base-Base interactions energy: -397.198 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.061 local terms energy: -143.587352 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -534.139407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.139407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.813380 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.007 local terms energy: -146.376339 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -47.793 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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -511.409801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.409801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.065774 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.001 local terms energy: -130.918228 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -516.492669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.492669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.129769 (E_RNA) where: Base-Base interactions energy: -385.064 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.062 local terms energy: -132.004037 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -47.711 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -506.632769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.632769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.755304 (E_RNA) where: Base-Base interactions energy: -366.798 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.001 local terms energy: -140.765337 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -456.175527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.175527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.287641 (E_RNA) where: Base-Base interactions energy: -338.390 where: short stacking energy: -116.700 Base-Backbone interact. energy: -2.336 local terms energy: -116.561938 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -36.061 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: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -568.529398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724118 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.011 local terms energy: -164.876116 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -570.804230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.919427 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.292 local terms energy: -154.288118 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -555.096967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.096967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249683 (E_RNA) where: Base-Base interactions energy: -397.783 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.004 local terms energy: -157.461989 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -50.016 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: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -559.265113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.418919 (E_RNA) where: Base-Base interactions energy: -400.343 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.001 local terms energy: -159.075439 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.386 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: 425 Temperature: 1.100000 Total energy: -535.816682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.816682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189935 (E_RNA) where: Base-Base interactions energy: -385.703 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.006 local terms energy: -150.481045 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.850 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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -534.636033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.636033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.948202 (E_RNA) where: Base-Base interactions energy: -389.471 where: short stacking energy: -147.741 Base-Backbone interact. energy: 1.163 local terms energy: -146.639710 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -519.286315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.286315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.803987 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -143.049 Base-Backbone interact. energy: -0.002 local terms energy: -134.679388 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -44.723 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: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -513.269762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.269762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.669096 (E_RNA) where: Base-Base interactions energy: -383.100 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.008 local terms energy: -130.561112 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -45.262 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -525.069047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.069047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.358109 (E_RNA) where: Base-Base interactions energy: -373.120 where: short stacking energy: -142.045 Base-Backbone interact. energy: -0.009 local terms energy: -152.229179 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.803 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: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -452.383999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.383999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.665828 (E_RNA) where: Base-Base interactions energy: -340.664 where: short stacking energy: -121.291 Base-Backbone interact. energy: 6.399 local terms energy: -127.400988 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 9.282 (S_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: 426 Temperature: 0.900000 Total energy: -566.787203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.390417 (E_RNA) where: Base-Base interactions energy: -400.560 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.001 local terms energy: -166.829582 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -51.163 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: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -563.512742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256852 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.001 local terms energy: -163.008506 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.428 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: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -554.359520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.359520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.604498 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.221 local terms energy: -161.805828 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 1.245 (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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -555.375056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.375056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708905 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.001 local terms energy: -157.797893 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.410 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -541.082158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.082158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525671 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.001 local terms energy: -153.419841 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.511 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: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -537.328916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.328916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.308369 (E_RNA) where: Base-Base interactions energy: -384.199 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.021 local terms energy: -154.088393 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -538.126170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.126170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.543677 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.001 local terms energy: -150.705497 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -505.651698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.651698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.093092 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.074 local terms energy: -138.876440 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -508.105842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.105842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.348643 (E_RNA) where: Base-Base interactions energy: -376.497 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.113 local terms energy: -131.738588 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -48.098 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -445.346868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.346868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.826632 (E_RNA) where: Base-Base interactions energy: -335.066 where: short stacking energy: -114.268 Base-Backbone interact. energy: 1.576 local terms energy: -115.337106 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -572.732017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793484 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.004 local terms energy: -163.118016 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -567.334680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692911 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.001 local terms energy: -164.977313 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.903 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -568.448576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572137 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -151.657 Base-Backbone interact. energy: -0.000 local terms energy: -160.495390 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.051 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: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -538.341645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.521187 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.002 local terms energy: -141.383834 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -47.379 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -550.839907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.839907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.359749 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.007 local terms energy: -149.411274 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.227 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -534.270640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.270640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.747838 (E_RNA) where: Base-Base interactions energy: -389.586 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.046 local terms energy: -145.116292 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -514.815996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.815996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.080336 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -131.119 Base-Backbone interact. energy: -0.113 local terms energy: -138.999251 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -44.903 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -513.237061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.237061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.793456 (E_RNA) where: Base-Base interactions energy: -375.865 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.125 local terms energy: -137.803507 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.593 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: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -509.379498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.017139 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.596 local terms energy: -130.079838 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -47.340 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: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -444.311538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.311538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.169038 (E_RNA) where: Base-Base interactions energy: -329.465 where: short stacking energy: -114.097 Base-Backbone interact. energy: -0.615 local terms energy: -117.089847 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -572.527957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.527957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.118843 (E_RNA) where: Base-Base interactions energy: -405.601 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.002 local terms energy: -167.515379 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.399 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: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -557.472933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.836021 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.001 local terms energy: -158.620815 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -46.617 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -556.821292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.821292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.956065 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.002 local terms energy: -159.036115 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -48.609 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -554.848361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.848361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.913659 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.000 local terms energy: -154.495177 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -537.145175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.145175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.438116 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.002 local terms energy: -147.505569 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -533.661546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.661546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.050225 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.071 local terms energy: -152.664408 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.770 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -534.464816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.464816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.898267 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.011 local terms energy: -146.959750 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -507.392069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.392069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.289954 (E_RNA) where: Base-Base interactions energy: -368.419 where: short stacking energy: -140.678 Base-Backbone interact. energy: -0.148 local terms energy: -139.722239 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -454.358427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.358427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.970888 (E_RNA) where: Base-Base interactions energy: -335.488 where: short stacking energy: -120.105 Base-Backbone interact. energy: -0.312 local terms energy: -123.170644 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -501.702914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.702914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.301665 (E_RNA) where: Base-Base interactions energy: -364.706 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.110 local terms energy: -137.485869 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -47.257 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: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -574.219899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.219899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368311 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.001 local terms energy: -168.056897 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -567.316504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.316504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747561 (E_RNA) where: Base-Base interactions energy: -403.601 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.001 local terms energy: -164.145242 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -560.719106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.779375 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.005 local terms energy: -158.613588 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.783 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -565.513524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.513524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.785366 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.013 local terms energy: -161.797888 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -539.421582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.421582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.826400 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.123 local terms energy: -143.902628 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -533.736652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.736652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.343842 (E_RNA) where: Base-Base interactions energy: -391.625 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.002 local terms energy: -142.716598 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -46.932 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: 429 Temperature: 1.200000 Total energy: -535.664137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.664137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.125537 (E_RNA) where: Base-Base interactions energy: -393.639 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.056 local terms energy: -142.430617 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.341 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: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -507.902761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.902761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.375352 (E_RNA) where: Base-Base interactions energy: -375.566 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.131 local terms energy: -132.908785 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -440.742085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.742085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.541777 (E_RNA) where: Base-Base interactions energy: -327.671 where: short stacking energy: -120.657 Base-Backbone interact. energy: 1.994 local terms energy: -116.865107 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -36.702 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: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -484.601739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.601739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.020814 (E_RNA) where: Base-Base interactions energy: -354.212 where: short stacking energy: -124.476 Base-Backbone interact. energy: -0.284 local terms energy: -130.729528 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -565.044818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.392039 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.576 local terms energy: -163.318843 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -565.272657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.580344 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.000 local terms energy: -159.132365 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -553.211104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.211104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.595042 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.001 local terms energy: -157.207395 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -48.875 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: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -564.260879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.260879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.452467 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.001 local terms energy: -160.947890 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -49.497 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -538.825119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.825119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.192245 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.001 local terms energy: -139.057645 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -51.191 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: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -523.011508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.011508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.305670 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -148.310 Base-Backbone interact. energy: -0.158 local terms energy: -126.861509 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.194 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -531.060756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.060756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.801145 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.001 local terms energy: -146.646326 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -510.345349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.345349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.699891 (E_RNA) where: Base-Base interactions energy: -375.370 where: short stacking energy: -136.183 Base-Backbone interact. energy: 0.780 local terms energy: -136.109285 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -46.800 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: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -496.462574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.462574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.053992 (E_RNA) where: Base-Base interactions energy: -359.758 where: short stacking energy: -136.087 Base-Backbone interact. energy: -0.018 local terms energy: -137.313698 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -457.550006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.550006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.639560 (E_RNA) where: Base-Base interactions energy: -332.836 where: short stacking energy: -117.291 Base-Backbone interact. energy: -1.228 local terms energy: -126.599680 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -571.574598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.574598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.714134 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.002 local terms energy: -161.151285 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.174 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: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -571.981209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.981209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.227382 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.001 local terms energy: -166.611513 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -555.075855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.075855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520925 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.212 local terms energy: -165.100721 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.246 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -549.271280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.271280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952666 (E_RNA) where: Base-Base interactions energy: -395.139 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.002 local terms energy: -154.811850 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -548.063528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.503937 (E_RNA) where: Base-Base interactions energy: -397.276 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.001 local terms energy: -151.227282 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -548.021773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.021773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.629015 (E_RNA) where: Base-Base interactions energy: -395.419 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.001 local terms energy: -153.209098 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -516.865434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.865434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.537554 (E_RNA) where: Base-Base interactions energy: -381.480 where: short stacking energy: -139.190 Base-Backbone interact. energy: -0.001 local terms energy: -138.993800 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -540.201301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.201301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.782316 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.296 local terms energy: -155.112323 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -49.318 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -509.977240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.977240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.103517 (E_RNA) where: Base-Base interactions energy: -377.310 where: short stacking energy: -136.636 Base-Backbone interact. energy: -0.004 local terms energy: -132.899315 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -457.493345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.493345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.544447 (E_RNA) where: Base-Base interactions energy: -325.731 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.931 local terms energy: -135.774680 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -579.132184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.132184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.378196 (E_RNA) where: Base-Base interactions energy: -414.748 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.001 local terms energy: -164.629648 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.842 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: 432 Temperature: 0.950000 Total energy: -566.896728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.013019 (E_RNA) where: Base-Base interactions energy: -406.574 where: short stacking energy: -148.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.437550 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -558.599199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.599199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.184115 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.001 local terms energy: -150.155553 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -52.363 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -556.190163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.328357 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.001 local terms energy: -161.259791 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -553.343293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.732838 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.010 local terms energy: -151.373858 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.552 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -523.271132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.271132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.880230 (E_RNA) where: Base-Base interactions energy: -390.297 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.004 local terms energy: -133.579019 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -47.040 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -524.010221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.010221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.744033 (E_RNA) where: Base-Base interactions energy: -390.490 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.564 local terms energy: -133.699205 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -523.337227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.337227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.733502 (E_RNA) where: Base-Base interactions energy: -382.767 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.043 local terms energy: -141.805737 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -502.245555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.245555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.862045 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -139.889 Base-Backbone interact. energy: -0.110 local terms energy: -127.363066 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.616 (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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -448.938512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.938512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.978160 (E_RNA) where: Base-Base interactions energy: -336.334 where: short stacking energy: -118.254 Base-Backbone interact. energy: 1.099 local terms energy: -121.063732 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -566.939503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.939503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.208142 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.042 local terms energy: -164.638078 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -575.360361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379697 (E_RNA) where: Base-Base interactions energy: -412.932 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.001 local terms energy: -162.446263 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -560.739646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.870841 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.002 local terms energy: -157.464138 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -554.426764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.426764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.703772 (E_RNA) where: Base-Base interactions energy: -394.337 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.213 local terms energy: -160.154487 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -551.468833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.468833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.802704 (E_RNA) where: Base-Base interactions energy: -402.089 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.003 local terms energy: -149.711126 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -51.379 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -541.310099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.310099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.487596 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.075 local terms energy: -157.715610 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -50.486 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: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -530.982381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.982381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.188460 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.017 local terms energy: -144.623531 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -49.433 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -508.976934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.976934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.616737 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -137.826 Base-Backbone interact. energy: -0.436 local terms energy: -148.033105 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -507.789948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.789948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697922 (E_RNA) where: Base-Base interactions energy: -380.864 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.004 local terms energy: -129.088240 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -455.483795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.483795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.125830 (E_RNA) where: Base-Base interactions energy: -329.153 where: short stacking energy: -111.657 Base-Backbone interact. energy: 0.060 local terms energy: -130.772201 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -569.942137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.427052 (E_RNA) where: Base-Base interactions energy: -409.504 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.004 local terms energy: -160.919845 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.850 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: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -565.195504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.195504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262813 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.041 local terms energy: -162.486784 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.301 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -563.647775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.647775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.073748 (E_RNA) where: Base-Base interactions energy: -403.424 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.002 local terms energy: -160.647227 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -51.299 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: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -551.127255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.435510 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.009 local terms energy: -151.653952 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -546.148616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.148616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.417898 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.003 local terms energy: -149.403881 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -50.974 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -545.345197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.345197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795813 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.004 local terms energy: -143.495642 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -541.132624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.132624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.441075 (E_RNA) where: Base-Base interactions energy: -394.592 where: short stacking energy: -150.138 Base-Backbone interact. energy: -0.002 local terms energy: -146.847178 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -50.135 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -509.185802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.185802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.550343 (E_RNA) where: Base-Base interactions energy: -369.154 where: short stacking energy: -138.900 Base-Backbone interact. energy: -0.003 local terms energy: -140.393279 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -514.545845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.545845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.935378 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.592 local terms energy: -127.476404 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -50.823 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: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -438.313746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.313746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.941510 (E_RNA) where: Base-Base interactions energy: -314.260 where: short stacking energy: -114.267 Base-Backbone interact. energy: -0.558 local terms energy: -128.403906 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 4.628 (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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -565.219631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.219631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815166 (E_RNA) where: Base-Base interactions energy: -405.423 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.001 local terms energy: -160.391508 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.375 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: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -572.240558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.593860 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.003 local terms energy: -169.390726 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.340 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -557.707510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.707510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.116453 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.001 local terms energy: -151.464822 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.831 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: 435 Temperature: 1.050000 Total energy: -546.017802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.017802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.228794 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.244 local terms energy: -153.795969 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -542.440402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.440402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983930 (E_RNA) where: Base-Base interactions energy: -395.176 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.002 local terms energy: -147.805610 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -53.003 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -541.307128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.405268 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.012 local terms energy: -151.262164 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -51.220 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: 435 Temperature: 1.200000 Total energy: -537.498440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.498440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.783433 (E_RNA) where: Base-Base interactions energy: -386.857 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.002 local terms energy: -150.924248 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -508.832596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.832596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.385592 (E_RNA) where: Base-Base interactions energy: -377.913 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.243 local terms energy: -131.228887 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -46.467 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: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -506.425390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.425390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.048139 (E_RNA) where: Base-Base interactions energy: -370.511 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.004 local terms energy: -136.532606 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -45.546 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -441.966898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.966898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.938795 (E_RNA) where: Base-Base interactions energy: -320.912 where: short stacking energy: -114.431 Base-Backbone interact. energy: 2.165 local terms energy: -126.191603 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -567.536812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.802410 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.001 local terms energy: -159.563940 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -559.917058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.917058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.565382 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.001 local terms energy: -160.122233 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.457 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: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -554.612476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.612476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.717356 (E_RNA) where: Base-Base interactions energy: -391.971 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.002 local terms energy: -163.743683 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -49.107 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -552.214414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.214414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.422299 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.002 local terms energy: -157.678495 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -540.266876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.266876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.010176 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.002 local terms energy: -156.153935 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.568 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -536.783403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.783403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.062980 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.281 local terms energy: -144.861137 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.526 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -530.006914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.006914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.847593 (E_RNA) where: Base-Base interactions energy: -373.413 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.001 local terms energy: -157.847385 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -523.187027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.187027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.454811 (E_RNA) where: Base-Base interactions energy: -385.138 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.001 local terms energy: -138.315381 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -47.611 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -468.648617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.648617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.675823 (E_RNA) where: Base-Base interactions energy: -344.393 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.392 local terms energy: -124.890455 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -494.112069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.112069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.057448 (E_RNA) where: Base-Base interactions energy: -354.486 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.002 local terms energy: -140.568840 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -46.623 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -567.594419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771635 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.042 local terms energy: -162.692704 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -561.669064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.669064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.866872 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.001 local terms energy: -153.358331 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -554.190696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.190696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.550262 (E_RNA) where: Base-Base interactions energy: -398.070 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.084 local terms energy: -156.396677 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -545.297060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.297060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.122727 (E_RNA) where: Base-Base interactions energy: -390.011 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.004 local terms energy: -156.107936 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -52.518 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -548.664562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.664562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.699901 (E_RNA) where: Base-Base interactions energy: -392.407 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.001 local terms energy: -157.291577 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -47.893 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -551.014533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.014533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.507764 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.006 local terms energy: -155.970777 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -519.880850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.880850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.154222 (E_RNA) where: Base-Base interactions energy: -389.168 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.243 local terms energy: -130.743044 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -46.506 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: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -478.911464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.911464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.268534 (E_RNA) where: Base-Base interactions energy: -351.923 where: short stacking energy: -135.712 Base-Backbone interact. energy: 2.927 local terms energy: -132.272101 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -510.817103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.817103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.350340 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.085 local terms energy: -141.153551 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -502.663301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.663301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.884128 (E_RNA) where: Base-Base interactions energy: -372.320 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.281 local terms energy: -131.282249 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -564.209104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.209104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496206 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.001 local terms energy: -164.613799 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -557.405290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.405290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.025935 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.011 local terms energy: -158.981797 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -52.178 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -553.510925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.510925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690340 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.290 local terms energy: -152.436613 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -49.887 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -545.219408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.219408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.370615 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.006 local terms energy: -149.335617 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -48.285 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: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -551.937080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.937080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.090686 (E_RNA) where: Base-Base interactions energy: -392.344 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.280 local terms energy: -159.466733 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -48.157 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: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -533.259455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.259455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.571987 (E_RNA) where: Base-Base interactions energy: -387.539 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.166 local terms energy: -145.867068 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -50.174 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -489.593324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.593324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.809101 (E_RNA) where: Base-Base interactions energy: -348.824 where: short stacking energy: -124.296 Base-Backbone interact. energy: 2.925 local terms energy: -144.909891 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -39.870 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -516.253219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.253219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.072694 (E_RNA) where: Base-Base interactions energy: -374.345 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.001 local terms energy: -142.726799 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -504.238591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.238591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.657039 (E_RNA) where: Base-Base interactions energy: -381.373 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.778 local terms energy: -122.742536 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -499.684084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.684084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.043927 (E_RNA) where: Base-Base interactions energy: -363.120 where: short stacking energy: -135.762 Base-Backbone interact. energy: -0.003 local terms energy: -136.921723 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -47.366 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -566.933178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.933178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.303090 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.013 local terms energy: -161.014684 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.780 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -566.890992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.890992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.376044 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.026 local terms energy: -168.665899 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -553.313513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780299 (E_RNA) where: Base-Base interactions energy: -395.349 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.001 local terms energy: -158.429649 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -547.839919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.839919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.098058 (E_RNA) where: Base-Base interactions energy: -387.722 where: short stacking energy: -148.052 Base-Backbone interact. energy: -0.001 local terms energy: -160.375378 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.857 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: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -555.600445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.600445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.904054 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.089 local terms energy: -151.721073 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -49.256 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: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -534.621437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.820206 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.018 local terms energy: -149.009534 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -483.336323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.336323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.587618 (E_RNA) where: Base-Base interactions energy: -359.965 where: short stacking energy: -125.303 Base-Backbone interact. energy: 0.995 local terms energy: -124.618053 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -495.113664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.113664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.448612 (E_RNA) where: Base-Base interactions energy: -358.956 where: short stacking energy: -127.031 Base-Backbone interact. energy: -0.607 local terms energy: -135.885671 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -44.005 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: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -506.770106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.770106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.713829 (E_RNA) where: Base-Base interactions energy: -373.370 where: short stacking energy: -142.504 Base-Backbone interact. energy: -0.576 local terms energy: -133.767881 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -492.837144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.837144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.337094 (E_RNA) where: Base-Base interactions energy: -368.949 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.001 local terms energy: -125.387851 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -8.606 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -47.109 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: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -572.924403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.924403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.435258 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.004 local terms energy: -158.978325 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -562.752908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.752908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.252652 (E_RNA) where: Base-Base interactions energy: -405.257 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.001 local terms energy: -157.994631 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.092 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -557.943531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.943531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121040 (E_RNA) where: Base-Base interactions energy: -402.622 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.001 local terms energy: -155.498333 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -47.417 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -553.650968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.650968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975997 (E_RNA) where: Base-Base interactions energy: -408.036 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.014 local terms energy: -145.925882 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.784 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: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -544.409684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.657341 (E_RNA) where: Base-Base interactions energy: -398.703 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.002 local terms energy: -145.952677 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -49.021 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: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -534.239546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.239546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.052760 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.009 local terms energy: -144.551692 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -521.622324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.622324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.300009 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -142.479 Base-Backbone interact. energy: -0.002 local terms energy: -136.434277 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -47.141 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -488.377105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.377105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.049082 (E_RNA) where: Base-Base interactions energy: -359.122 where: short stacking energy: -131.099 Base-Backbone interact. energy: -1.138 local terms energy: -128.788502 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -34.608 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: 440 Temperature: 1.300000 Total energy: -511.816938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.816938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.525818 (E_RNA) where: Base-Base interactions energy: -374.328 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.013 local terms energy: -138.184199 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -46.282 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: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -506.695215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.695215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.737770 (E_RNA) where: Base-Base interactions energy: -376.676 where: short stacking energy: -132.756 Base-Backbone interact. energy: -1.363 local terms energy: -129.699027 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -45.437 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: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -571.660093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.825021 (E_RNA) where: Base-Base interactions energy: -408.621 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.588 local terms energy: -162.615776 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -569.333695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627920 (E_RNA) where: Base-Base interactions energy: -403.777 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.001 local terms energy: -165.849895 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.374 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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -554.897608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.897608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.497522 (E_RNA) where: Base-Base interactions energy: -398.627 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.000 local terms energy: -156.869782 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -51.016 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: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -547.198809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.198809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.716673 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.001 local terms energy: -143.316924 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.373 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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -540.495469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.495469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071240 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.004 local terms energy: -147.346428 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -533.740285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.740285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.150044 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -146.253 Base-Backbone interact. energy: 0.775 local terms energy: -157.759283 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -516.475245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.475245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.169223 (E_RNA) where: Base-Base interactions energy: -387.113 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.240 local terms energy: -129.849317 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -518.563524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.563524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.385079 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.003 local terms energy: -134.177100 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -47.531 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -477.641131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.641131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.946708 (E_RNA) where: Base-Base interactions energy: -354.589 where: short stacking energy: -125.214 Base-Backbone interact. energy: -1.908 local terms energy: -122.450073 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -518.455573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.455573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.748090 (E_RNA) where: Base-Base interactions energy: -384.758 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.003 local terms energy: -133.987506 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -46.930 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: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -566.686715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.686715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.899721 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.012 local terms energy: -159.671150 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.240 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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -563.540221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.540221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.846730 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.001 local terms energy: -161.986844 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -550.948360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.948360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.290938 (E_RNA) where: Base-Base interactions energy: -397.836 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.056 local terms energy: -153.399352 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -50.846 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -551.193814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.193814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.261242 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.148 local terms energy: -158.510191 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -548.194131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.194131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631576 (E_RNA) where: Base-Base interactions energy: -395.276 where: short stacking energy: -146.337 Base-Backbone interact. energy: -0.000 local terms energy: -153.355109 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.467 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -543.719745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.719745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859457 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -148.128 Base-Backbone interact. energy: -0.006 local terms energy: -148.770031 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.386 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: 442 Temperature: 1.200000 Total energy: -520.523490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.523490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.835680 (E_RNA) where: Base-Base interactions energy: -378.254 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.001 local terms energy: -142.579766 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -48.118 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: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -521.399263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.399263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.999022 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -139.140 Base-Backbone interact. energy: 0.354 local terms energy: -139.108538 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -45.060 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -519.787534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.787534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.339056 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -143.057 Base-Backbone interact. energy: -0.001 local terms energy: -140.777317 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -452.020002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.020002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.498686 (E_RNA) where: Base-Base interactions energy: -334.832 where: short stacking energy: -124.359 Base-Backbone interact. energy: -0.423 local terms energy: -118.244160 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -562.522191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.522191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705500 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.291 local terms energy: -160.203538 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -48.900 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -563.009869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.009869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292494 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.003 local terms energy: -159.550356 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -544.612751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.612751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.301518 (E_RNA) where: Base-Base interactions energy: -395.992 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.006 local terms energy: -149.303367 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -556.351001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.351001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.728865 (E_RNA) where: Base-Base interactions energy: -391.439 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.001 local terms energy: -165.288198 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -542.176307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.176307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.419127 (E_RNA) where: Base-Base interactions energy: -389.460 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.002 local terms energy: -152.957170 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -50.416 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: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -546.134926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.134926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.375152 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.004 local terms energy: -155.995456 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.961 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: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -528.153788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.153788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.403926 (E_RNA) where: Base-Base interactions energy: -379.597 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.007 local terms energy: -150.906808 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -523.796465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.796465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.112838 (E_RNA) where: Base-Base interactions energy: -385.973 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.424 local terms energy: -137.715568 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -48.035 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: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -509.726971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.726971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.566244 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.134 local terms energy: -146.671446 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -439.138225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.138225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.199850 (E_RNA) where: Base-Base interactions energy: -329.242 where: short stacking energy: -114.271 Base-Backbone interact. energy: 3.157 local terms energy: -119.114766 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 6.062 (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: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -570.929701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111228 (E_RNA) where: Base-Base interactions energy: -404.527 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.004 local terms energy: -166.580503 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -52.048 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -569.037689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.347768 (E_RNA) where: Base-Base interactions energy: -406.997 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.321 local terms energy: -162.030682 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.321 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -558.609644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.609644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.933593 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -145.254 Base-Backbone interact. energy: -0.002 local terms energy: -167.831002 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.552 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -544.508382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.508382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.662445 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.043 local terms energy: -149.783029 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.292 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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -552.450190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.162170 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.001 local terms energy: -152.027679 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -540.817293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.817293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.340902 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.002 local terms energy: -143.467389 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -530.722971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.722971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.337871 (E_RNA) where: Base-Base interactions energy: -377.245 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.008 local terms energy: -154.084894 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.740 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: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -515.231148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.231148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493539 (E_RNA) where: Base-Base interactions energy: -372.305 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.027 local terms energy: -144.162383 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -501.914484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.914484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.807455 (E_RNA) where: Base-Base interactions energy: -363.213 where: short stacking energy: -133.587 Base-Backbone interact. energy: 0.189 local terms energy: -139.783012 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -423.091995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.091995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.499434 (E_RNA) where: Base-Base interactions energy: -303.961 where: short stacking energy: -112.826 Base-Backbone interact. energy: -0.100 local terms energy: -123.438371 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -571.769261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.769261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808285 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.001 local terms energy: -161.317914 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -51.141 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: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -561.454156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.675101 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.002 local terms energy: -162.155248 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -560.063781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.063781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312996 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.576 local terms energy: -158.246372 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -549.455551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.455551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729840 (E_RNA) where: Base-Base interactions energy: -397.666 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.009 local terms energy: -152.054957 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -49.526 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: 445 Temperature: 1.100000 Total energy: -539.761849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.761849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050612 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -151.690 Base-Backbone interact. energy: 0.018 local terms energy: -148.032036 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.725 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -550.880882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.880882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.403099 (E_RNA) where: Base-Base interactions energy: -399.292 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.001 local terms energy: -152.110199 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.167 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: 445 Temperature: 1.200000 Total energy: -540.783077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.783077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.033016 (E_RNA) where: Base-Base interactions energy: -400.530 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.001 local terms energy: -140.502196 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.402 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: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -512.604376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.604376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.983829 (E_RNA) where: Base-Base interactions energy: -374.060 where: short stacking energy: -137.842 Base-Backbone interact. energy: -0.004 local terms energy: -138.920687 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -46.499 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: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -512.014307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.014307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.075754 (E_RNA) where: Base-Base interactions energy: -372.985 where: short stacking energy: -138.687 Base-Backbone interact. energy: -0.004 local terms energy: -140.086792 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -426.797981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.797981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.010515 (E_RNA) where: Base-Base interactions energy: -309.185 where: short stacking energy: -108.886 Base-Backbone interact. energy: 0.421 local terms energy: -122.245663 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -568.445626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.660092 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.165 local terms energy: -162.046044 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -568.710187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.710187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.019827 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.027 local terms energy: -163.751370 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.612 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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -559.948370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.948370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329562 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.003 local terms energy: -157.444830 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.935 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -549.607326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.607326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613805 (E_RNA) where: Base-Base interactions energy: -383.905 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.001 local terms energy: -166.707767 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -550.928890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.928890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.233458 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.004 local terms energy: -153.660153 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -532.822864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.822864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.402775 (E_RNA) where: Base-Base interactions energy: -377.051 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.002 local terms energy: -156.349171 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.421 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: 446 Temperature: 1.200000 Total energy: -525.804734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.804734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.418631 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.425 local terms energy: -145.595492 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -499.222017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.222017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.742034 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -142.146 Base-Backbone interact. energy: -0.001 local terms energy: -125.834314 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -4.644 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -46.513 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: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -497.058776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.058776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.339062 (E_RNA) where: Base-Base interactions energy: -373.932 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.005 local terms energy: -123.401876 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -438.314046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.314046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.377296 (E_RNA) where: Base-Base interactions energy: -314.815 where: short stacking energy: -114.327 Base-Backbone interact. energy: 3.271 local terms energy: -130.833806 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -567.735441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.735441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168200 (E_RNA) where: Base-Base interactions energy: -405.149 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.000 local terms energy: -163.019120 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.475 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -561.197763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.197763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.740524 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.003 local terms energy: -163.368848 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -564.746080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.746080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.065063 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.240 local terms energy: -160.385490 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.571 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: 447 Temperature: 1.050000 Total energy: -547.312196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.312196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.546456 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -145.849 Base-Backbone interact. energy: -0.003 local terms energy: -152.430842 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -541.211962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.211962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.918208 (E_RNA) where: Base-Base interactions energy: -387.759 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.046 local terms energy: -154.113568 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.274 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: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -529.392831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.392831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.549432 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -149.109 Base-Backbone interact. energy: 1.289 local terms energy: -140.603382 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -49.469 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -528.967730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.967730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.149924 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.001 local terms energy: -147.566751 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -513.047543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701024 (E_RNA) where: Base-Base interactions energy: -369.078 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.008 local terms energy: -144.615522 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -47.264 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: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -504.276273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.276273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.841834 (E_RNA) where: Base-Base interactions energy: -368.389 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.002 local terms energy: -136.858930 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -447.289531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.289531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.365610 (E_RNA) where: Base-Base interactions energy: -328.286 where: short stacking energy: -126.412 Base-Backbone interact. energy: -0.954 local terms energy: -121.125596 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -37.473 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: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -571.966159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.290886 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -156.711 Base-Backbone interact. energy: 1.071 local terms energy: -166.559560 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.453 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: 448 Temperature: 0.950000 Total energy: -560.382969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.382969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.753499 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.012 local terms energy: -163.699275 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.487 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: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -552.167067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.167067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.578639 (E_RNA) where: Base-Base interactions energy: -390.906 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.001 local terms energy: -161.671648 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -544.797727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.797727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009639 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -153.201 Base-Backbone interact. energy: 1.460 local terms energy: -151.890072 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.506 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: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -535.353259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.353259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.249532 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.016 local terms energy: -141.427315 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -538.180916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.180916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.706542 (E_RNA) where: Base-Base interactions energy: -387.462 where: short stacking energy: -149.728 Base-Backbone interact. energy: -0.006 local terms energy: -151.238228 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -523.194933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.194933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.478726 (E_RNA) where: Base-Base interactions energy: -379.131 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.014 local terms energy: -144.334589 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -47.667 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -517.624966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.624966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.306407 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.001 local terms energy: -131.585361 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -525.104522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.104522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.546651 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -142.765 Base-Backbone interact. energy: -0.001 local terms energy: -148.662639 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -444.691883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.691883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.508027 (E_RNA) where: Base-Base interactions energy: -325.586 where: short stacking energy: -113.351 Base-Backbone interact. energy: 2.083 local terms energy: -124.004592 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -572.073702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.073702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244107 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.343 local terms energy: -163.387885 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -563.537893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.167463 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -150.990 Base-Backbone interact. energy: -0.018 local terms energy: -167.554949 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -556.364411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559411 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.001 local terms energy: -158.437449 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -47.545 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: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -550.219240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.219240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481682 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.307 local terms energy: -153.991022 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.695 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -531.379819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.379819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.057491 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -143.257 Base-Backbone interact. energy: -0.003 local terms energy: -147.398731 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -524.917038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.917038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.316485 (E_RNA) where: Base-Base interactions energy: -381.373 where: short stacking energy: -142.494 Base-Backbone interact. energy: -0.017 local terms energy: -143.926014 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -46.974 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: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -530.620185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.620185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.580569 (E_RNA) where: Base-Base interactions energy: -383.490 where: short stacking energy: -138.015 Base-Backbone interact. energy: -0.024 local terms energy: -148.066433 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -49.749 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: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -510.495330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.495330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048744 (E_RNA) where: Base-Base interactions energy: -370.208 where: short stacking energy: -138.375 Base-Backbone interact. energy: -0.010 local terms energy: -140.872719 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -526.348948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.348948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.636398 (E_RNA) where: Base-Base interactions energy: -374.339 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.007 local terms energy: -152.290082 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -432.900950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.900950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.176997 (E_RNA) where: Base-Base interactions energy: -320.211 where: short stacking energy: -127.165 Base-Backbone interact. energy: 1.895 local terms energy: -118.861515 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -573.260117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.260117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488860 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.000 local terms energy: -169.525136 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -52.572 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -560.636303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.636303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.043211 (E_RNA) where: Base-Base interactions energy: -400.356 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.000 local terms energy: -160.686560 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.805 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: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -559.142179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.142179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.266517 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -155.378 Base-Backbone interact. energy: 0.059 local terms energy: -158.597362 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.627 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -551.616073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040727 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -145.114 Base-Backbone interact. energy: -0.004 local terms energy: -159.755499 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.326 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: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -523.530239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.530239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.389275 (E_RNA) where: Base-Base interactions energy: -383.913 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.003 local terms energy: -140.473066 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -528.809614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.809614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.583210 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -153.318 Base-Backbone interact. energy: 1.696 local terms energy: -137.562096 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -46.595 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: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -523.228428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.228428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.847796 (E_RNA) where: Base-Base interactions energy: -379.550 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.013 local terms energy: -144.285374 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -531.845899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.845899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.044002 (E_RNA) where: Base-Base interactions energy: -377.413 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.001 local terms energy: -155.630023 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -525.437754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.437754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.183047 (E_RNA) where: Base-Base interactions energy: -377.478 where: short stacking energy: -144.287 Base-Backbone interact. energy: -0.002 local terms energy: -148.703001 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.834 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: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -424.252600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.252600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.116005 (E_RNA) where: Base-Base interactions energy: -324.668 where: short stacking energy: -118.408 Base-Backbone interact. energy: -0.437 local terms energy: -107.011468 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 7.863 (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: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -572.042719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276212 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.238 local terms energy: -176.410534 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -566.611559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.611559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766136 (E_RNA) where: Base-Base interactions energy: -404.332 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.004 local terms energy: -162.430024 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.973 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -562.635460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.635460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.154447 (E_RNA) where: Base-Base interactions energy: -406.784 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.001 local terms energy: -156.883540 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -552.712734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.712734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.857183 (E_RNA) where: Base-Base interactions energy: -402.586 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.001 local terms energy: -150.270115 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -51.236 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: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -538.914493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.914493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349399 (E_RNA) where: Base-Base interactions energy: -384.838 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.580 local terms energy: -153.931273 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.975 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: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -530.784747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.784747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.817535 (E_RNA) where: Base-Base interactions energy: -384.616 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.050 local terms energy: -147.152167 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -49.303 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -519.135857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.135857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.863884 (E_RNA) where: Base-Base interactions energy: -376.835 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.053 local terms energy: -142.975301 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -522.969085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.969085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.774188 (E_RNA) where: Base-Base interactions energy: -383.501 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.009 local terms energy: -140.264050 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -49.241 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -521.296633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.296633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.196782 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.128 local terms energy: -137.505074 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -442.950646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.950646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.740078 (E_RNA) where: Base-Base interactions energy: -320.099 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.377 local terms energy: -125.263926 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -36.939 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: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -568.590223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.590223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951077 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.002 local terms energy: -162.186224 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -52.071 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: 452 Temperature: 0.950000 Total energy: -562.141498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.386504 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.001 local terms energy: -161.751590 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -51.963 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -557.513352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.513352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.340715 (E_RNA) where: Base-Base interactions energy: -397.627 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.042 local terms energy: -161.396251 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -544.672934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.672934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.979754 (E_RNA) where: Base-Base interactions energy: -390.442 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.004 local terms energy: -154.534421 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.144 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: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -540.085158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.085158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.362467 (E_RNA) where: Base-Base interactions energy: -394.725 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.008 local terms energy: -145.629574 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -48.348 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: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -531.155478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.155478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.658153 (E_RNA) where: Base-Base interactions energy: -383.006 where: short stacking energy: -148.341 Base-Backbone interact. energy: 0.059 local terms energy: -148.710785 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.987 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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -524.795408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.795408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.075590 (E_RNA) where: Base-Base interactions energy: -384.781 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.212 local terms energy: -140.083076 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -45.216 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -521.985497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.985497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.857007 (E_RNA) where: Base-Base interactions energy: -375.357 where: short stacking energy: -141.677 Base-Backbone interact. energy: 1.471 local terms energy: -148.970160 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -515.125470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.125470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.876518 (E_RNA) where: Base-Base interactions energy: -377.814 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.003 local terms energy: -138.059572 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -48.463 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: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -406.940339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.940339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.029833 (E_RNA) where: Base-Base interactions energy: -286.960 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.218 local terms energy: -123.851688 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -31.256 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -559.720747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.720747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104210 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.003 local terms energy: -160.131017 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.441 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: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -564.740156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.740156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.158541 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -153.780 Base-Backbone interact. energy: 0.078 local terms energy: -162.380443 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -544.587426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.587426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.793441 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.041 local terms energy: -153.935444 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -562.440579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.440579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.538040 (E_RNA) where: Base-Base interactions energy: -399.814 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.000 local terms energy: -162.723240 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -531.420899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.420899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.879427 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.014 local terms energy: -139.659810 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -545.955229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.955229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139414 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.001 local terms energy: -158.985815 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.557 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: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -543.044393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.044393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.316474 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.000 local terms energy: -153.104864 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.303 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -532.045711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.045711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.244064 (E_RNA) where: Base-Base interactions energy: -387.201 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.003 local terms energy: -145.040663 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -50.032 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -517.547105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.547105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.630160 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -143.750 Base-Backbone interact. energy: -0.010 local terms energy: -133.898398 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -47.221 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: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -421.426996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.426996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.999358 (E_RNA) where: Base-Base interactions energy: -307.740 where: short stacking energy: -103.645 Base-Backbone interact. energy: 1.690 local terms energy: -117.949652 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -35.504 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -576.321904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.321904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.564529 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.005 local terms energy: -166.657711 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -52.190 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -555.932892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.932892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.346178 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.295 local terms energy: -160.976014 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.453 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: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -562.148730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.451447 (E_RNA) where: Base-Base interactions energy: -398.603 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.608 local terms energy: -163.240266 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -540.596176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.596176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.961229 (E_RNA) where: Base-Base interactions energy: -401.373 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.002 local terms energy: -139.586736 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.233 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: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -547.314892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.314892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647765 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.004 local terms energy: -160.438644 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -542.763823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.763823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.131837 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.002 local terms energy: -149.064317 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -520.775643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.775643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.685717 (E_RNA) where: Base-Base interactions energy: -377.219 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.019 local terms energy: -144.447607 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -530.385000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.385000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.012495 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -147.100 Base-Backbone interact. energy: -0.002 local terms energy: -144.506669 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.627 (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: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -448.091362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.091362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.236240 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -114.917 Base-Backbone interact. energy: -1.767 local terms energy: -126.944409 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -512.665123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.665123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.135613 (E_RNA) where: Base-Base interactions energy: -372.425 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.003 local terms energy: -140.707815 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -45.089 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -575.605938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.998439 (E_RNA) where: Base-Base interactions energy: -408.219 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.001 local terms energy: -167.778516 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.991 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: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -559.706585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.706585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.145160 (E_RNA) where: Base-Base interactions energy: -403.981 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.003 local terms energy: -156.161172 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -552.884181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.214298 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.006 local terms energy: -166.337800 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -555.788161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.788161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.979230 (E_RNA) where: Base-Base interactions energy: -391.557 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.245 local terms energy: -164.176413 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.581 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -539.524882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.524882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.717735 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.002 local terms energy: -146.932413 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.873 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: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -534.361650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.361650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.595461 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.000 local terms energy: -150.660268 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -48.064 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: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -521.420026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.420026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.739808 (E_RNA) where: Base-Base interactions energy: -377.956 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.126 local terms energy: -144.657989 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -530.379644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.379644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.745826 (E_RNA) where: Base-Base interactions energy: -384.507 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.007 local terms energy: -146.231904 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -46.359 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -455.173726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.173726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.492520 (E_RNA) where: Base-Base interactions energy: -331.262 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.973 local terms energy: -126.256933 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -519.168213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.168213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.895386 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -144.569 Base-Backbone interact. energy: -0.001 local terms energy: -141.754171 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -580.844418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.844418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125559 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.001 local terms energy: -172.875778 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.916 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: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -555.874432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.874432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453822 (E_RNA) where: Base-Base interactions energy: -403.381 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.004 local terms energy: -153.068692 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -559.803005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.507113 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.045 local terms energy: -164.442829 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -51.031 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -549.887470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.887470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.499982 (E_RNA) where: Base-Base interactions energy: -395.079 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.424 local terms energy: -154.997664 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -537.652059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.652059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.112807 (E_RNA) where: Base-Base interactions energy: -392.139 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.001 local terms energy: -145.972974 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -49.152 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: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -541.363917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.363917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.971831 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.047 local terms energy: -154.169419 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -523.142201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.142201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.546561 (E_RNA) where: Base-Base interactions energy: -378.489 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.025 local terms energy: -145.130056 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -536.670138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.670138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.027290 (E_RNA) where: Base-Base interactions energy: -376.875 where: short stacking energy: -143.164 Base-Backbone interact. energy: -0.001 local terms energy: -160.151057 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -47.410 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: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -526.212619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.212619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.647315 (E_RNA) where: Base-Base interactions energy: -383.333 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.596 local terms energy: -142.718584 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.661 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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -439.168600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.168600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.432207 (E_RNA) where: Base-Base interactions energy: -321.904 where: short stacking energy: -114.149 Base-Backbone interact. energy: -0.348 local terms energy: -122.180314 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -574.684071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.684071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049604 (E_RNA) where: Base-Base interactions energy: -409.394 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.212 local terms energy: -165.443803 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.459 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: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -568.252163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590235 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.000 local terms energy: -161.783916 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.394 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -549.780042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.780042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.959560 (E_RNA) where: Base-Base interactions energy: -391.749 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.000 local terms energy: -158.210062 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -50.921 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: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -550.177440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.575762 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.000 local terms energy: -153.270073 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.086 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -559.238860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.238860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.587873 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.527 local terms energy: -155.886618 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -530.832397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.832397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.443305 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -151.818 Base-Backbone interact. energy: 0.972 local terms energy: -136.481518 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -49.121 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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -523.257520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.257520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.682062 (E_RNA) where: Base-Base interactions energy: -377.670 where: short stacking energy: -142.494 Base-Backbone interact. energy: -0.025 local terms energy: -145.986458 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -521.606888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.606888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.120573 (E_RNA) where: Base-Base interactions energy: -381.294 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.003 local terms energy: -140.823519 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -48.779 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: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -505.304731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.304731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.000350 (E_RNA) where: Base-Base interactions energy: -366.436 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.169 local terms energy: -139.395419 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -44.442 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -435.451631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.451631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.308547 (E_RNA) where: Base-Base interactions energy: -332.895 where: short stacking energy: -116.434 Base-Backbone interact. energy: -0.656 local terms energy: -105.757863 where: bonds (distance) C4'-P energy: -6.451 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -569.614564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.614564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.765649 (E_RNA) where: Base-Base interactions energy: -402.849 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.183 local terms energy: -166.734206 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.409 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -568.336797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.336797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722841 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.001 local terms energy: -163.484837 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -50.843 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: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -558.375464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.375464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.567567 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.186 local terms energy: -152.300386 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -49.152 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: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -556.180030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.180030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.549701 (E_RNA) where: Base-Base interactions energy: -393.911 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.005 local terms energy: -163.008017 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -532.417521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.417521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.817953 (E_RNA) where: Base-Base interactions energy: -374.344 where: short stacking energy: -141.322 Base-Backbone interact. energy: -0.105 local terms energy: -158.368340 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.499 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: 458 Temperature: 1.150000 Total energy: -529.981438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.981438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110257 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.003 local terms energy: -143.411334 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -49.029 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -521.905040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.905040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541443 (E_RNA) where: Base-Base interactions energy: -380.655 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.002 local terms energy: -141.884928 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -47.867 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: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -521.238784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.793180 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -144.171 Base-Backbone interact. energy: -0.003 local terms energy: -145.112992 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.066 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: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -517.523120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.523120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.777601 (E_RNA) where: Base-Base interactions energy: -382.145 where: short stacking energy: -148.603 Base-Backbone interact. energy: -0.002 local terms energy: -135.630467 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -47.747 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -459.465420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.465420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.427187 (E_RNA) where: Base-Base interactions energy: -337.080 where: short stacking energy: -119.211 Base-Backbone interact. energy: -1.163 local terms energy: -129.982666 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -565.404677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.689909 (E_RNA) where: Base-Base interactions energy: -404.108 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.042 local terms energy: -161.540319 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.203 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: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -564.843735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.843735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149405 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.000 local terms energy: -156.191648 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -569.660291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.660291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.153312 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.000 local terms energy: -163.609760 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.508 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: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -544.066234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.066234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.737561 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.045 local terms energy: -145.660834 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.777 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: 459 Temperature: 1.100000 Total energy: -541.648736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.648736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.045412 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.001 local terms energy: -147.406164 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -544.458189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.578037 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.004 local terms energy: -152.652979 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -49.332 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: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -527.165952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.165952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.800139 (E_RNA) where: Base-Base interactions energy: -383.107 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.001 local terms energy: -144.692857 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -50.065 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: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -520.306857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.306857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.777760 (E_RNA) where: Base-Base interactions energy: -381.412 where: short stacking energy: -141.318 Base-Backbone interact. energy: -0.032 local terms energy: -139.333387 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -508.858007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.858007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.747366 (E_RNA) where: Base-Base interactions energy: -367.802 where: short stacking energy: -136.022 Base-Backbone interact. energy: -0.266 local terms energy: -141.679045 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -49.327 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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -442.354955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.354955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.880333 (E_RNA) where: Base-Base interactions energy: -324.515 where: short stacking energy: -118.456 Base-Backbone interact. energy: -0.060 local terms energy: -122.256567 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -575.460802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984398 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.001 local terms energy: -168.473025 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -53.143 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: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -560.392740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.201365 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.010 local terms energy: -158.525666 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -50.964 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: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -557.388245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.388245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.887163 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.003 local terms energy: -157.257356 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.934 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: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -545.175696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.175696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017469 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.001 local terms energy: -152.440799 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -544.403928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.403928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.254441 (E_RNA) where: Base-Base interactions energy: -398.094 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.908 local terms energy: -146.252288 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -535.074801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.074801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516941 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -147.414 Base-Backbone interact. energy: -0.042 local terms energy: -148.765964 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -521.977979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.977979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.783765 (E_RNA) where: Base-Base interactions energy: -376.869 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.007 local terms energy: -145.907647 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -48.429 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -506.128179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.128179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.640495 (E_RNA) where: Base-Base interactions energy: -368.442 where: short stacking energy: -134.534 Base-Backbone interact. energy: -0.005 local terms energy: -138.194263 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.098 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: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -509.561380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.561380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.987598 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.048 local terms energy: -129.338848 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -465.062138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.062138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.917564 (E_RNA) where: Base-Base interactions energy: -348.645 where: short stacking energy: -124.480 Base-Backbone interact. energy: 0.225 local terms energy: -121.497739 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -568.629981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.629981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.924506 (E_RNA) where: Base-Base interactions energy: -409.003 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.240 local terms energy: -160.358676 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -568.872168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.872168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225708 (E_RNA) where: Base-Base interactions energy: -408.744 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.123 local terms energy: -160.358730 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -563.930704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.930704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252250 (E_RNA) where: Base-Base interactions energy: -401.535 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.001 local terms energy: -162.716286 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.457 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: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -553.678811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.678811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977169 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.009 local terms energy: -149.656072 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -543.148146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.148146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.541674 (E_RNA) where: Base-Base interactions energy: -386.029 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.004 local terms energy: -157.509049 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -533.135315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.135315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.084590 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.002 local terms energy: -150.134383 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -51.770 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: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -524.988040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.988040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.814416 (E_RNA) where: Base-Base interactions energy: -367.777 where: short stacking energy: -136.445 Base-Backbone interact. energy: -0.001 local terms energy: -158.036850 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -532.267700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.267700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.607485 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -146.273 Base-Backbone interact. energy: -0.071 local terms energy: -148.487216 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -483.206430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.206430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.252064 (E_RNA) where: Base-Base interactions energy: -352.985 where: short stacking energy: -136.415 Base-Backbone interact. energy: -0.014 local terms energy: -131.252821 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -43.636 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -454.373138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.373138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.542988 (E_RNA) where: Base-Base interactions energy: -323.611 where: short stacking energy: -119.146 Base-Backbone interact. energy: -1.780 local terms energy: -134.309066 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -567.177691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.338719 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.576 local terms energy: -154.064483 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -47.927 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: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -563.259713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412370 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.001 local terms energy: -161.779696 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -562.125328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.125328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.516947 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.004 local terms energy: -160.352988 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.792 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: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -545.388873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.388873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.276174 (E_RNA) where: Base-Base interactions energy: -395.897 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.589 local terms energy: -149.789958 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -542.565799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.565799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.673469 (E_RNA) where: Base-Base interactions energy: -392.579 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.006 local terms energy: -150.088471 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -51.332 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: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -535.935715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.935715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.223875 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.003 local terms energy: -148.872670 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -523.203595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.203595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.929360 (E_RNA) where: Base-Base interactions energy: -377.946 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.014 local terms energy: -145.969420 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -535.476324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.476324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.805880 (E_RNA) where: Base-Base interactions energy: -385.518 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.003 local terms energy: -150.285410 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.738 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: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -452.754971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.754971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.445103 (E_RNA) where: Base-Base interactions energy: -332.244 where: short stacking energy: -112.436 Base-Backbone interact. energy: -0.531 local terms energy: -123.670190 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -481.864968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.864968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.070916 (E_RNA) where: Base-Base interactions energy: -353.920 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.293 local terms energy: -128.857501 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -41.826 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: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -575.520452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.520452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594223 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.001 local terms energy: -161.719766 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -51.678 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -554.253403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.253403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.540607 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.008 local terms energy: -148.583742 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -50.277 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -554.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447869 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.006 local terms energy: -159.384462 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.129 (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: 463 Temperature: 1.050000 Total energy: -554.873725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.873725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.336060 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.006 local terms energy: -158.469185 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -536.304683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.304683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.439636 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.011 local terms energy: -144.540568 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -50.578 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: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -539.105474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.105474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.486700 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.001 local terms energy: -148.724115 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -526.526290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.699114 (E_RNA) where: Base-Base interactions energy: -381.356 where: short stacking energy: -139.905 Base-Backbone interact. energy: -0.001 local terms energy: -145.341666 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -522.665227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.665227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.139838 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.002 local terms energy: -139.151420 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.574 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -458.253971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.253971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.944664 (E_RNA) where: Base-Base interactions energy: -336.069 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.205 local terms energy: -125.670356 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -39.552 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: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -462.888074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.888074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.742283 (E_RNA) where: Base-Base interactions energy: -335.022 where: short stacking energy: -119.528 Base-Backbone interact. energy: -0.576 local terms energy: -129.145017 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -568.395192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.395192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.770056 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.000 local terms energy: -160.155648 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -554.890302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.890302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.203486 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.001 local terms energy: -150.035197 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.590 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: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -559.575053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396019 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.001 local terms energy: -155.957017 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.928 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: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -555.029873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382104 (E_RNA) where: Base-Base interactions energy: -393.337 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.001 local terms energy: -162.044428 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -51.766 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -539.821813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.821813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.965625 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -144.173 Base-Backbone interact. energy: -0.000 local terms energy: -161.756096 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -526.352653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.352653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.683451 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.011 local terms energy: -135.846566 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -535.883056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.883056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.164350 (E_RNA) where: Base-Base interactions energy: -384.628 where: short stacking energy: -144.766 Base-Backbone interact. energy: -0.002 local terms energy: -151.534173 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.590 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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -514.465982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.099246 (E_RNA) where: Base-Base interactions energy: -361.356 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.001 local terms energy: -153.742158 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -467.492503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.492503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.629706 (E_RNA) where: Base-Base interactions energy: -342.963 where: short stacking energy: -117.549 Base-Backbone interact. energy: -0.265 local terms energy: -127.400893 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -439.360153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.360153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.226107 (E_RNA) where: Base-Base interactions energy: -327.313 where: short stacking energy: -125.335 Base-Backbone interact. energy: 1.813 local terms energy: -121.373633 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -571.414220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.414220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.688059 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.043 local terms energy: -167.921231 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -564.179034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.179034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234834 (E_RNA) where: Base-Base interactions energy: -409.542 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.041 local terms energy: -154.651404 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -53.056 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -551.373515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.373515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.485101 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.296 local terms energy: -160.794479 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.203 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: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -535.955929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.955929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.295769 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.017 local terms energy: -149.714881 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -542.274418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.274418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.403338 (E_RNA) where: Base-Base interactions energy: -390.549 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.041 local terms energy: -152.574887 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -532.621184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.621184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.989215 (E_RNA) where: Base-Base interactions energy: -380.000 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.122 local terms energy: -153.935867 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -524.996364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.996364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.128905 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -147.218 Base-Backbone interact. energy: -0.241 local terms energy: -137.433149 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -46.487 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: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -470.371840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.371840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.541607 (E_RNA) where: Base-Base interactions energy: -337.186 where: short stacking energy: -124.275 Base-Backbone interact. energy: -0.193 local terms energy: -135.162816 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -498.536650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.536650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.853076 (E_RNA) where: Base-Base interactions energy: -360.143 where: short stacking energy: -134.972 Base-Backbone interact. energy: -0.010 local terms energy: -138.699907 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -44.425 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -445.004087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.004087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.245789 (E_RNA) where: Base-Base interactions energy: -328.694 where: short stacking energy: -123.842 Base-Backbone interact. energy: -0.101 local terms energy: -118.151518 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -565.167818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.167818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449641 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.000 local terms energy: -169.368758 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -50.850 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: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -557.097888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.097888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.280354 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.002 local terms energy: -152.800276 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -51.599 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -567.623895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861725 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.001 local terms energy: -162.814954 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -544.380823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.875218 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.003 local terms energy: -147.069095 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.074 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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -541.976223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.976223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.271036 (E_RNA) where: Base-Base interactions energy: -387.312 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.291 local terms energy: -155.211038 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -540.951976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.951976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.608321 (E_RNA) where: Base-Base interactions energy: -394.355 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.001 local terms energy: -147.251850 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -477.093501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.093501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.716113 (E_RNA) where: Base-Base interactions energy: -348.236 where: short stacking energy: -123.355 Base-Backbone interact. energy: -0.004 local terms energy: -131.476755 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -523.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.849436 (E_RNA) where: Base-Base interactions energy: -379.647 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.002 local terms energy: -144.200084 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -50.949 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -497.411907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.411907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.949545 (E_RNA) where: Base-Base interactions energy: -376.396 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.004 local terms energy: -121.550099 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -47.679 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -432.783086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.783086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.264400 (E_RNA) where: Base-Base interactions energy: -314.850 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.309 local terms energy: -122.105320 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -563.746258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.746258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944462 (E_RNA) where: Base-Base interactions energy: -394.614 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.046 local terms energy: -169.284897 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -51.924 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: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -557.829599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.512847 (E_RNA) where: Base-Base interactions energy: -395.419 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.038 local terms energy: -163.056382 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -51.565 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: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -560.595079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.595079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925374 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.334 local terms energy: -167.607801 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -548.346945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.346945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.719452 (E_RNA) where: Base-Base interactions energy: -391.596 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.030 local terms energy: -157.093534 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.151 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -539.065722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.065722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625626 (E_RNA) where: Base-Base interactions energy: -387.796 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.001 local terms energy: -151.828673 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -527.779129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.779129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.636378 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.010 local terms energy: -143.530101 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -492.632110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.632110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.579921 (E_RNA) where: Base-Base interactions energy: -363.715 where: short stacking energy: -133.051 Base-Backbone interact. energy: -0.001 local terms energy: -132.864008 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -520.163781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.163781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.999026 (E_RNA) where: Base-Base interactions energy: -380.509 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.008 local terms energy: -140.482503 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -45.803 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: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -495.464283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.464283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.655083 (E_RNA) where: Base-Base interactions energy: -361.819 where: short stacking energy: -133.826 Base-Backbone interact. energy: -0.003 local terms energy: -135.015051 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 1.191 (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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -451.320381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.320381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.774475 (E_RNA) where: Base-Base interactions energy: -331.585 where: short stacking energy: -114.656 Base-Backbone interact. energy: 3.127 local terms energy: -126.872952 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) out arg RESULTS//1/H85-17f9c995_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -562.007538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.007538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.823729 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.004 local terms energy: -163.742837 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -566.321903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.321903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.463293 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.001 local terms energy: -163.745124 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.002 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: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -552.371772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.371772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.843703 (E_RNA) where: Base-Base interactions energy: -397.801 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.005 local terms energy: -155.038555 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.300 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -556.715275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.485499 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.290 local terms energy: -166.668434 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -49.866 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -547.072622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.072622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.335928 (E_RNA) where: Base-Base interactions energy: -385.030 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.003 local terms energy: -162.302733 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.123 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: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -529.100825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.100825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.879771 (E_RNA) where: Base-Base interactions energy: -383.811 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.000 local terms energy: -146.068460 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -526.975097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.975097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348223 (E_RNA) where: Base-Base interactions energy: -370.109 where: short stacking energy: -135.536 Base-Backbone interact. energy: -0.050 local terms energy: -157.189063 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.480 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: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -483.333334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.333334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.900312 (E_RNA) where: Base-Base interactions energy: -355.451 where: short stacking energy: -133.494 Base-Backbone interact. energy: -0.017 local terms energy: -132.432342 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 4.567 (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: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -517.217699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.217699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.681863 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.245 local terms energy: -138.873113 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -417.421164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.421164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.578773 (E_RNA) where: Base-Base interactions energy: -300.802 where: short stacking energy: -110.220 Base-Backbone interact. energy: 0.094 local terms energy: -122.870763 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)